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Citation: V. Botu, R. Batra, J. Chapman, and R. Ramprasad (2017), "Machine Learning Force Fields: Construction, Validation, and Outlook", The Journal of Physical Chemistry C, 121(1), 511-522. DOI: 10.1021/acs.jpcc.6b10908.
Abstract: Force fields developed with machine learning methods in tandem with quantum mechanics are beginning to find merit, given their (i) low cost, (ii) accuracy, and (iii) versatility. Recently, we proposed one such approach, wherein, the vectorial force on an atom is computed directly from its environment. Here, we discuss the multistep workflow required for their construction, which begins with generating diverse reference atomic environments and force data, choosing a numerical representation for the atomic environments, down selecting a representative training set, and lastly the learning method itself, for the case of Al. The constructed force field is then validated by simulating complex materials phenomena such as surface melting and stress–strain behavior, that truly go beyond the realm of ab initio methods, both in length and time scales. To make such force fields truly versatile an attempt to estimate the uncertainty in force predictions is put forth, allowing one to identify areas of poor performance and paving the way for their continual improvement.

Notes: This potential is an updated version of 2015--Botu-V-Ramprasad-R--Al

LAMMPS pair_style agni (2017--Botu-V--Al--LAMMPS--ipr1)
Notes: This file was taken from the August 22, 2018 LAMMPS distribution.
File(s):
Citation: V. Botu, and R. Ramprasad (2015), "Learning scheme to predict atomic forces and accelerate materials simulations", Physical Review B, 92(9), . DOI: 10.1103/physrevb.92.094306.
Abstract: The behavior of an atom in a molecule, liquid, or solid is governed by the force it experiences. If the dependence of this vectorial force on the atomic chemical environment can be learned efficiently with high fidelity from benchmark reference results—using "big-data" techniques, i.e., without resorting to actual functional forms—then this capability can be harnessed to enormously speed up in silico materials simulations. The present contribution provides several examples of how such a force field for Al can be used to go far beyond the length-scale and time-scale regimes presently accessible using quantum-mechanical methods. It is argued that pathways are available to systematically and continuously improve the predictive capability of such a learned force field in an adaptive manner, and that this concept can be generalized to include multiple elements.

Notes: This potential is noted as being depreciated in favor of 2017--Botu-V-Batra-R-Chapman-J-Ramprasad-R--Al

LAMMPS pair_style agni (2015--Botu-V--Al--LAMMPS--ipr1)
Notes: This file was taken from the August 22, 2018 LAMMPS distribution.
File(s): superseded


Citation: M.I. Pascuet, and J.R. Fernández (2015), "Atomic interaction of the MEAM type for the study of intermetallics in the Al-U alloy", Journal of Nuclear Materials, 467, 229-239. DOI: 10.1016/j.jnucmat.2015.09.030.
Abstract: Interaction for both pure Al and Al–U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al–U interaction fits various properties of the Al2U, Al3U and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.

LAMMPS pair_style meam (2015--Pascuet-M-I--Al--LAMMPS--ipr1)
Notes: These files were sent by M.I. Pascuet (CONICET) on 4 May 2016 and posted with her permission.
File(s):
Citation: J.M. Winey, A. Kubota, and Y.M. Gupta (2009), "A thermodynamic approach to determine accurate potentials for molecular dynamics simulations: thermoelastic response of aluminum", Modelling and Simulation in Materials Science and Engineering, 17(5), 55004. DOI: 10.1088/0965-0393/17/5/055004.
Abstract: An accurate description of the thermoelastic response of solids is central to classical simulations of compression- and deformation-induced condensed matter phenomena. To achieve the correct thermoelastic description in classical simulations, a new approach is presented for determining interatomic potentials. In this two-step approach, values of atomic volume and the second- and third-order elastic constants measured at room temperature are extrapolated to T = 0 K using classical thermo-mechanical relations that are thermodynamically consistent. Next, the interatomic potentials are fitted to these T = 0 K pseudo-values. This two-step approach avoids the low-temperature quantum regime, providing consistency with the assumptions of classical simulations and enabling the correct thermoelastic response to be recovered in simulations at room temperature and higher. As an example of our approach, an EAM potential was developed for aluminum, providing significantly better agreement with thermoelastic data compared with previous EAM potentials. The approach presented here is quite general and can be used for other potential types as well, the key restriction being the inapplicability of classical atomistic simulations when quantum effects are important.
Citation: J.M. Winey, A. Kubota, and Y.M. Gupta (2010), "Thermodynamic approach to determine accurate potentials for molecular dynamics simulations: thermoelastic response of aluminum", Modelling and Simulation in Materials Science and Engineering, 18(2), 29801. DOI: 10.1088/0965-0393/18/2/029801.

LAMMPS pair_style eam/alloy (2010--Winey-J-M--Al--LAMMPS--ipr1)
Notes: This file was sent by Jonathan Zimmerman (Sandia National Laboratory) and approved for distribution by Michael Winey (Washington State University). It was posted on 16 March 2011.
File(s):
Citation: V.V. Zhakhovskii, N.A. Inogamov, Y.V. Petrov, S.I. Ashitkov, and K. Nishihara (2009), "Molecular dynamics simulation of femtosecond ablation and spallation with different interatomic potentials", Applied Surface Science, 255(24), 9592-9596. DOI: 10.1016/j.apsusc.2009.04.082.
Abstract: Fast heating of target material by femtosecond laser pulse (fsLP) with duration τL~40–100fs results in the formation of thermomechanically stressed state. Its unloading may cause frontal cavitation of subsurface layer at a depth of 50nm for Al and 100nm for Au. The compression wave propagating deep into material hits the rear-side of the target with the formation of rarefaction wave. The last may produce cracks and rear-side spallation. Results of MD simulations of ablation and spallation of Al and Au metals under action fsLP are presented. It is shown that the used EAM potentials (Mishin et al. and our new one) predict the different ablation and spallation thresholds on absorbed fluence in Al: ablation Fa=6065mJ/cm2 and spallation Fs=120190mJ/cm2, where numbers in brackets show the corresponding values for Mishin potential. The strain rate in spallation zone was 4.3×10^9 1/s at spallation threshold. Simulated spall strength of Al is 7.48.7GPa, that is noticeably less than 10.314GPa obtained from acoustic approximation with the use of velocity pullback on velocity profile of free rear surface. The ablation threshold Fa≈120mJ/cm2 and crater depth of 110nm are obtained in MD simulations of gold with the new EAM potential. They agree well with experiment.

Notes: Dr. Zhakhovsky noted that the potential was used in several works related to MD simulations of laser ablation and shock-wave loading, and that the potential was designed to reproduce the cold stress curves, the shock Hugoniot, and the melting point with good accuracy.

LAMMPS pair_style eam/alloy (2009--Zhakhovskii-V-V--Al--LAMMPS--ipr1)
Notes: These files were sent by V.V. Zhakhovsky (VNIIA) on 25 Feb. 2017 and posted with his permission.
File(s):
Citation: M.I. Mendelev, M.J. Kramer, C.A. Becker, and M. Asta (2008), "Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu", Philosophical Magazine, 88(12), 1723-1750. DOI: 10.1080/14786430802206482.
Abstract: We investigate the application of embedded atom method (EAM) interatomic potentials in the study of crystallization kinetics from deeply undercooled melts, focusing on the fcc metals Al and Cu. For this application, it is important that the EAM potential accurately reproduces melting properties and liquid structure, in addition to the crystalline properties most commonly fit in its development. To test the accuracy of previously published EAM potentials and to guide the development of new potential in this work, first-principles calculations have been performed and new experimental measurements of the Al and Cu liquid structure factors have been undertaken by X-ray diffraction. We demonstrate that the previously published EAM potentials predict a liquid structure that is too strongly ordered relative to measured diffraction data. We develop new EAM potentials for Al and Cu to improve the agreement with the first-principles and measured liquid diffraction data. Furthermore, we calculate liquid-phase diffusivities and find that this quantity correlates well with the liquid structure. Finally, we perform molecular dynamics simulations of crystal nucleation from the melt during quenching at constant cooling rate. We find that EAM potentials, which predict the same zero-temperature crystal properties but different liquid structures, can lead to quite different crystallization kinetics. More interestingly, we find that two potentials predicting very similar equilibrium solid and liquid properties can still produce very different crystallization kinetics under far-from-equilibrium conditions characteristic of the rapid quenching simulations employed here.

LAMMPS pair_style eam/fs (2008--Mendelev-M-I--Al--LAMMPS--ipr1)
Notes: This file was provided by Mikhail Mendelev. Besides comment lines, this file is identical to "Al_mm.eam.fs" in the August 22, 2018 LAMMPS distribution.
File(s):
Citation: X.-Y. Liu, F. Ercolessi, and J.B. Adams (2004), "Aluminium interatomic potential from density functional theory calculations with improved stacking fault energy", Modelling and Simulation in Materials Science and Engineering, 12(4), 665-670. DOI: 10.1088/0965-0393/12/4/007.
Abstract: A new Al potential with improved stacking fault energy is constructed using the force-matching method. The potential is fitted to an ab initio forces database and various experimental data. By using a slightly larger cut-off, we found that the new potential gives the relaxed stacking fault energy in the experimental range without changing the excellent thermal and surface properties of the original force-matching Al potential given by Ercolessi and Adams (1994 Europhys. Lett. 26 583).

EAM setfl
Notes: NEWAl.txt was obtained from http://enpub.fulton.asu.edu/cms/potentials/main/main.htm and posted with the permission of J.B. Adams.
File(s):
LAMMPS pair_style eam/alloy (2004--Liu-X-Y--Al--LAMMPS--ipr1)
Notes: Al-LEA.eam.alloy is a version of the same potential which has been formatted for use in LAMMPS ("D" was replaced by "e", "FCC" by "fcc", and "Al" was added on line 3).
File(s):
Citation: X.W. Zhou, R.A. Johnson, and H.N.G. Wadley (2004), "Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers", Physical Review B, 69(14), 144113. DOI: 10.1103/physrevb.69.144113.
Abstract: Recent molecular dynamics simulations of the growth of [Ni0.8Fe0.2/Au] multilayers have revealed the formation of misfit-strain-reducing dislocation structures very similar to those observed experimentally. Here we report similar simulations showing the formation of edge dislocations near the interfaces of vapor-deposited (111) [NiFe/CoFe/Cu] multilayers. Unlike misfit dislocations that accommodate lattice mismatch, the dislocation structures observed here increase the mismatch strain energy. Stop-action observations of the dynamically evolving atomic structures indicate that during deposition on the (111) surface of a fcc lattice, adatoms may occupy either fcc sites or hcp sites. This results in the random formation of fcc and hcp domains, with dislocations at the domain boundaries. These dislocations enable atoms to undergo a shift from fcc to hcp sites, or vice versa. These shifts lead to missing atoms, and therefore a later deposited layer can have missing planes compared to a previously deposited layer. This dislocation formation mechanism can create tensile stress in fcc films. The probability that such dislocations are formed was found to quickly diminish under energetic deposition conditions.

FORTRAN
Notes: These are the original files sent by X.W. Zhou (Sandia National Laboratory) and posted with his permission. C.A. Becker (NIST) modified create.f to include the reference in the generated potential files and the EAM.input file for this composition. These files can be used to generate alloy potentials for Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg, Co, Ti, and Zr by editing EAM.input. However, as addressed in the reference, these potentials were not designed for use with metal compounds.
File(s): superseded


LAMMPS pair_style eam/alloy (2004--Zhou-X-W--Al--LAMMPS--ipr1)
Notes: This file was generated by C.A. Becker (NIST) from create.f and posted with X.W. Zhou's (Sandia National Laboratory) permission.
File(s): superseded


FORTRAN
Notes: The file Zhou04_create_v2.f is an updated version of create.f modified by L.M. Hale (NIST) following advice from X.W. Zhou (Sandia National Laboratory). This version removes spurious fluctuations in the tabulated functions of the original potential files caused by single/double precision floating point number conflicts.
File(s):
LAMMPS pair_style eam/alloy (2004--Zhou-X-W--Al--LAMMPS--ipr2)
Notes: This file was generated by L.M. Hale from Zhou04_create_v2.f on 13 April 2018 and posted with X.W. Zhou's (Sandia National Laboratory) permission. This version corrects an issue with spurious fluctuations in the tabulated functions.
File(s):
Citation: R.R. Zope, and Y. Mishin (2003), "Interatomic potentials for atomistic simulations of the Ti-Al system", Physical Review B, 68(2), 24102. DOI: 10.1103/physrevb.68.024102.
Abstract: Semiempirical interatomic potentials have been developed for Al, α−Ti, and γ−TiAl within the embedded atom method (EAM) formalism by fitting to a large database of experimental as well as ab initio data. The ab initio calculations were performed by the linearized augmented plane wave (LAPW) method within the density functional theory to obtain the equations of state for a number of crystal structures of the Ti-Al system. Some of the calculated LAPW energies were used for fitting the potentials while others for examining their quality. The potentials correctly predict the equilibrium crystal structures of the phases and accurately reproduce their basic lattice properties. The potentials are applied to calculate the energies of point defects, surfaces, and planar faults in the equilibrium structures. Unlike earlier EAM potentials for the Ti-Al system, the proposed potentials provide a reasonable description of the lattice thermal expansion, demonstrating their usefulness for molecular-dynamics and Monte Carlo simulations at high temperatures. The energy along the tetragonal deformation path (Bain transformation) in γ−TiAl calculated with the EAM potential is in fairly good agreement with LAPW calculations. Equilibrium point defect concentrations in γ−TiAl are studied using the EAM potential. It is found that antisite defects strongly dominate over vacancies at all compositions around stoichiometry, indicating that γ−TiAl is an antisite disorder compound, in agreement with experimental data.

EAM tabulated functions
Notes: These files were provided by Yuri Mishin.
File(s):
LAMMPS pair_style eam/alloy (2003--Zope-R-R--Al--LAMMPS--ipr1)
Notes: This conversion was produced by Chandler Becker on 4 February 2009 from the plt files listed above. This version is compatible with LAMMPS. Validation and usage information can be found in Al03_releaseNotes_1.pdf. If you use this setfl file, please credit the website in addition to the original reference.
File(s):
Citation: J.B. Sturgeon, and B.B. Laird (2000), "Adjusting the melting point of a model system via Gibbs-Duhem integration: Application to a model of aluminum", Physical Review B, 62(22), 14720-14727. DOI: 10.1103/physrevb.62.14720.
Abstract: Model interaction potentials for real materials are generally optimized with respect to only those experimental properties that are easily evaluated as mechanical averages [e.g., elastic constants (at T=0 K), static lattice energies, and liquid structure]. For such potentials, agreement with experiment for the nonmechanical properties, such as the melting point, is not guaranteed and such values can deviate significantly from experiment. We present a method for reparametrizing any model interaction potential of a real material to adjust its melting temperature to a value that is closer to its experimental melting temperature. This is done without significantly affecting the mechanical properties for which the potential was modeled. This method is an application of Gibbs-Duhem integration [D. Kofke, Mol. Phys. 78, 1331 (1993)]. As a test we apply the method to an embedded atom model of aluminum [J. Mei and J.W. Davenport, Phys. Rev. B 46, 21 (1992)] for which the melting temperature for the thermodynamic limit is 826.4±1.3 K—somewhat below the experimental value of 933 K. After reparametrization, the melting temperature of the modified potential is found to be 931.5±1.5 K.

LAMMPS pair_style eam/fs (2000--Sturgeon-J-B--Al--LAMMPS--ipr1)
Notes: This file was implemented by Mikhail Mendelev and posted with the approval of Dr. Mendelev and Brian Laird.
File(s):
Citation: Y. Mishin, D. Farkas, M.J. Mehl, and D.A. Papaconstantopoulos (1999), "Interatomic potentials for monoatomic metals from experimental data and ab initio calculations", Physical Review B, 59(5), 3393-3407. DOI: 10.1103/physrevb.59.3393.
Abstract: We demonstrate an approach to the development of many-body interatomic potentials for monoatomic metals with improved accuracy and reliability. The functional form of the potentials is that of the embedded-atom method, but the interesting features are as follows: (1) The database used for the development of a potential includes both experimental data and a large set of energies of different alternative crystalline structures of the material generated by ab initio calculations. We introduce a rescaling of interatomic distances in an attempt to improve the compatibility between experimental and ab initio data. (2) The optimum parametrization of the potential for the given database is obtained by alternating the fitting and testing steps. The testing step includes a comparison between the ab initio structural energies and those predicted by the potential. This strategy allows us to achieve the best accuracy of fitting within the intrinsic limitations of the potential model. Using this approach we develop reliable interatomic potentials for Al and Ni. The potentials accurately reproduce basic equilibrium properties of these metals, the elastic constants, the phonon-dispersion curves, the vacancy formation and migration energies, the stacking fault energies, and the surface energies. They also predict the right relative stability of different alternative structures with coordination numbers ranging from 12 to 4. The potentials are expected to be easily transferable to different local environments encountered in atomistic simulations of lattice defects.

EAM tabulated functions
Notes: These files were provided by Yuri Mishin.
File(s):
LAMMPS pair_style eam/alloy (1999--Mishin-Y--Al--LAMMPS--ipr1)
Notes: This conversion was produced by Chandler Becker on 30 December 2008 from the plt files listed above. This version is compatible with LAMMPS. Validation and usage information can be found in Al99_releaseNotes_1.pdf. If you use this setfl file, please credit the website in addition to the original reference.
File(s):
 
Citation: G.P. Purja Pun, V. Yamakov, and Y. Mishin (2015), "Interatomic potential for the ternary Ni–Al–Co system and application to atomistic modeling of the B2–L10 martensitic transformation", Modelling and Simulation in Materials Science and Engineering, 23(6), 65006. DOI: 10.1088/0965-0393/23/6/065006.
Abstract: Ni–Al–Co is a promising system for ferromagnetic shape memory applications. This paper reports on the development of a ternary embedded-atom potential for this system by fitting to experimental and first-principles data. Reasonably good agreement is achieved for physical properties between values predicted by the potential and values known from experiment and/or first-principles calculations. The potential reproduces basic features of the martensitic phase transformation from the B2-ordered high-temperature phase to a tetragonal CuAu-ordered low-temperature phase. The compositional and temperature ranges of this transformation and the martensite microstructure predicted by the potential compare well with existing experimental data. These results indicate that the proposed potential can be used for simulations of the shape memory effect in the Ni–Al–Co system.

Notes: The reference information was updated on 26 Aug. 2015.

LAMMPS pair_style eam/alloy (2015--Purja-Pun-G-P--Al-Co--LAMMPS--ipr1)
Notes: This file was sent by Y. Mishin (George Mason Univ.) on 17 Sept. 2013 and was posted on 17 Jan. 2014. This version is compatible with LAMMPS. Validation and usage information can be found in Mishin-Al-Co-2013_lammps.pdf.
File(s): superseded


LAMMPS pair_style eam/alloy (2015--Purja-Pun-G-P--Al-Co--LAMMPS--ipr2)
Notes: This file was sent by G Purja Pun (George Mason Univ.) on 12 Oct. 2015 and was posted on 15 Dec. 2015. This version corrects an issue with the cutoff distance for Co interactions that was discovered during calculations of pressure dependent elastic constants.
File(s):
 
Citation: G.P. Purja Pun, V. Yamakov, and Y. Mishin (2015), "Interatomic potential for the ternary Ni–Al–Co system and application to atomistic modeling of the B2–L10 martensitic transformation", Modelling and Simulation in Materials Science and Engineering, 23(6), 65006. DOI: 10.1088/0965-0393/23/6/065006.
Abstract: Ni–Al–Co is a promising system for ferromagnetic shape memory applications. This paper reports on the development of a ternary embedded-atom potential for this system by fitting to experimental and first-principles data. Reasonably good agreement is achieved for physical properties between values predicted by the potential and values known from experiment and/or first-principles calculations. The potential reproduces basic features of the martensitic phase transformation from the B2-ordered high-temperature phase to a tetragonal CuAu-ordered low-temperature phase. The compositional and temperature ranges of this transformation and the martensite microstructure predicted by the potential compare well with existing experimental data. These results indicate that the proposed potential can be used for simulations of the shape memory effect in the Ni–Al–Co system.

Notes: The reference information was updated on 26 Aug. 2015.

LAMMPS pair_style eam/alloy (2015--Purja-Pun-G-P--Ni-Al-Co--LAMMPS--ipr1)
Notes: This file was sent by Y. Mishin (George Mason Univ.) on 17 Sept. 2013 and was posted on 17 Jan. 2014. This version is compatible with LAMMPS. Validation and usage information can be found in Mishin-Ni-Al-Co-2013_lammps.pdf.
File(s): superseded


LAMMPS pair_style eam/alloy (2015--Purja-Pun-G-P--Ni-Al-Co--LAMMPS--ipr2)
Notes: This file was sent by G Purja Pun (George Mason Univ.) on 12 Oct. 2015 and was posted on 15 Dec. 2015. This version corrects an issue with the cutoff distance for Co interactions that was discovered during calculations of pressure dependent elastic constants.
File(s):
 
Citation: F. Apostol, and Y. Mishin (2011), "Interatomic potential for the Al-Cu system", Physical Review B, 83(5), 54116. DOI: 10.1103/physrevb.83.054116.
Abstract: An angular-dependent interatomic potential has been developed for the Al-Cu system based on existing embedded-atom method potentials for Al and Cu and fitting of the cross-interaction functions to experimental and first-principles data. The potential reproduces lattice parameters, formation energies, and elastic constants of the θ and θ′ phases of this system. It predicts the θ′ phase to be more stable than θ at 0 K but to become less stable at hight temperatures due to vibrational entropy. The temperate and entropy of this phase transformation are in good agreement with previous first-principles calculations [C. Wolverton and V. Ozoliņš, Phys. Rev. Lett. 86, 5518 (2001)]. The potential provides a reasonable description of the phase stability across the Al-Cu phase diagram, dilute heats of solution, and other thermodynamic properties. It has also been tested for generalized stacking fault energies in the presence of a copper layer embedded in Al. This configuration bears some resemblance to Guinier-Preston zones that strengthen Al-Cu alloys. The trends predicted by the potential for uniform shearing of this configuration are in agreement with results of first-principles density-functional calculations performed in this work. The potential is expected to be suitable for atomistic simulations of precipitation hardening of Al-Cu alloys.

Notes: Prof. Mishin requested the following be noted: There was a typing error in the original ADP paper (Y. Mishin, et al., Acta Mat. 53, 4029 (2005)). More information and a correction can be found in the FAQ.

ADP tabulated functions
Citation: X.-Y. Liu, C.-L. Liu, and L.J. Borucki (1999), "A new investigation of copper's role in enhancing Al-Cu interconnect electromigration resistance from an atomistic view", Acta Materialia, 47(11), 3227-3231. DOI: 10.1016/s1359-6454(99)00186-x.
Abstract: An explanation of why Cu prolongs the electromigration lifetime of Al–Cu interconnects in comparison to Al is provided based on atomistic calculations. Copper preferentially segregates to the grain-boundary (GB) interstitial sites. The overall GB diffusivity is reduced with Cu segregation at GB sites. Calculation results predict that in Al(Cu) lines, Cu will diffuse first, with Al diffusion essentially suppressed because of a higher diffusion activation energy. The activation energy for Cu incubation diffusion is calculated to be 0.95 eV. The predictions are in excellent agreement with experiments.

EAM setfl
Notes: al-cu-set.txt was obtained from http://enpub.fulton.asu.edu/cms/potentials/main/main.htm and posted with the permission of J.B. Adams.
File(s):
LAMMPS pair_style eam/alloy (1999--Liu-X-Y--Al-Cu--LAMMPS--ipr1)
Notes: To make the al-cu-set.txt file compatible with the eam/alloy style in LAMMPS, replace line 4 with "2 Al Cu" and the "D"s with "E"s in the numbers. This has been done in al-cu-set.eam.alloy.
File(s):
 
Citation: B. Jelinek, S. Groh, M.F. Horstemeyer, J. Houze, S.G. Kim, G.J. Wagner, A. Moitra, and M.I. Baskes (2012), "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", Physical Review B, 85(24), 245102. DOI: 10.1103/physrevb.85.245102.
Abstract: A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.

LAMMPS pair_style meam (2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2)
Notes: This file was sent by Bohumir Jelinek (Mississippi State University) and posted on 3 July 2012. He noted, "This is a MEAM potential for Al, Si, Mg, Cu, Fe alloys. It works with LAMMPS, version 19 Jul 2011 or later, when compiled with MEAM support. Most of the MEAM potential results presented in the accompanying paper can be reproduced with Atomistic Simulation Environment (ASE) and testing routines are provided in ase-atomistic-potential-tests-rev60.tar.gz"
File(s):
 
Citation: X.W. Zhou, D.K. Ward, and M.E. Foster (2018), "A bond-order potential for the Al–Cu–H ternary system", New Journal of Chemistry, 42(7), 5215-5228. DOI: 10.1039/c8nj00513c.
Abstract: Al-Based Al–Cu alloys have a very high strength to density ratio, and are therefore important materials for transportation systems including vehicles and aircrafts. These alloys also appear to have a high resistance to hydrogen embrittlement, and as a result, are being explored for hydrogen related applications. To enable fundamental studies of mechanical behavior of Al–Cu alloys under hydrogen environments, we have developed an Al–Cu–H bond-order potential according to the formalism implemented in the molecular dynamics code LAMMPS. Our potential not only fits well to properties of a variety of elemental and compound configurations (with coordination varying from 1 to 12) including small clusters, bulk lattices, defects, and surfaces, but also passes stringent molecular dynamics simulation tests that sample chaotic configurations. Careful studies verified that this Al–Cu–H potential predicts structural property trends close to experimental results and quantum-mechanical calculations; in addition, it properly captures Al–Cu, Al–H, and Cu–H phase diagrams and enables simulations of H2 dissociation, chemisorption, and absorption on Al–Cu surfaces.

LAMMPS pair_style bop (2018--Zhou-X-W--Al-Cu-H--LAMMPS--ipr1)
Notes: This file was sent by Dr. Xiaowang Zhou (Sandia National Laboratories) on September 9, 2018 and posted with his permission.
File(s):
 
Citation: M.I. Mendelev, D.J. Srolovitz, G.J. Ackland, and S. Han (2005), "Effect of Fe Segregation on the Migration of a Non-Symmetric Σ5 Tilt Grain Boundary in Al", Journal of Materials Research, 20(1), 208-218. DOI: 10.1557/jmr.2005.0024.
Abstract: We present an analysis, based upon atomistic simulation data, of the effect of Fe impurities on grain boundary migration in Al. The first step is the development of a new interatomic potential for Fe in Al. This potential provides an accurate description of Al–Fe liquid diffraction data and the bulk diffusivity of Fe in Al. We use this potential to determine the physical parameters in the Cahn–Lücke–Stüwe (CLS) model for the effect of impurities on grain boundary mobility. These include the heat of segregation of Fe to grain boundaries in Al and the diffusivity of Fe in Al. Using the simulation-parameterized CLS model, we predict the grain boundary mobility in Al in the presence of Fe as a function of temperature and Fe concentration. The order of magnitude and the trends in the mobility from the simulations are in agreement with existing experimental results.

LAMMPS pair_style eam/fs (2005--Mendelev-M-I--Al-Fe--LAMMPS--ipr1)
Notes: This file was provided by Mikhail Mendelev. Except for the comment lines, this file is identical to "AlFe_mm.eam.fs" in the August 22, 2018 LAMMPS distribution.
File(s):
 
Citation: F. Apostol, and Y. Mishin (2010), "Angular-dependent interatomic potential for the aluminum-hydrogen system", Physical Review B, 82(14), 144115. DOI: 10.1103/physrevb.82.144115.
Abstract: We report on the development of an angular-dependent interatomic potential for hydrogen and the aluminum-hydrogen system. The potential reproduces properties of diatomic hydrogen gas, accurate solution energies of hydrogen atoms in crystalline Al, the energetic preference of the tetrahedral interstitial site occupation over octahedral, the hydrogen diffusion barrier in Al, and a number of other properties. Some of the results predicted by the potential have been tested by molecular dynamics simulations. It is suggested that the new potential can be used in atomistic simulations of the effect of dissolved hydrogen on deformation and fracture of Al, a problem which is relevant to hydrogen-induced degradation of Al alloys.

Notes: Prof. Mishin requested the following be noted: There was a typing error in the original ADP paper (Y. Mishin, et al., Acta Mat. 53, 4029 (2005)). More information and a correction can be found in the FAQ.

ADP tabulated functions
Notes: These files were provided by Yuri Mishin (George Mason University) and posted on 26 Oct. 2010.
File(s):
 
Citation: J.E. Angelo, N.R. Moody, and M.I. Baskes (1995), "Trapping of hydrogen to lattice defects in nickel", Modelling and Simulation in Materials Science and Engineering, 3(3), 289-307. DOI: 10.1088/0965-0393/3/3/001.
Abstract: This paper addresses the energy associated with the trapping of hydrogen to defects in a nickel lattice. Several dislocations and grain boundaries which occur in nickel are studied. The dislocations include an edge, a screw, and a Lomer dislocation in the locked configuration, i.e. a Lomer-Cottrell lock (LCL). For both the edge and screw dislocations, the maximum trap site energy is approximately 0.1 eV occurring in the region where the lattice is in tension approximately 3-4 angstroms from the dislocation core. For the Lomer-Cottrell lock, the maximum binding energy is 0.33 eV and is located at the core of the a/6(110) dislocation. Several low-index coincident site lattice grain boundaries are investigated, specifically the Sigma 3(112), Sigma 9(221) and Sigma 11(113) tilt boundaries. The boundaries all show a maximum binding energy of approximately 0.25 eV at the tilt boundary. Relaxation of the boundary structures produces an asymmetric atomic structure for both the Sigma 3 and Sigma 9 boundaries and a symmetric structure for the Sigma 11 tilt boundary. The results of this study can be compared to recent experimental studies showing that the activation energy for hydrogen-initiated failure is approximately 0.3-0.4 eV in the Fe-based superalloy IN903. From the results of this comparison it can be concluded that the embrittlement process is likely associated with the trapping of hydrogen to grain boundaries and Lomer-Cottrell locks.

Notes: M.I. Baskes provided the reference property calculations in NiAlH_properties.pdf and a list of papers using this potential. If others should be included, please send the citations.
    \n
  • N.R. Moody, J.E. Angelo, S.M. Foiles, and M.I. Baskes, "Atomistic Simulation of the Hydrogen-Induced Fracture Process in an Iron-Based Superalloy," Sandia National Laboratories Report Number SAND-95-8549C CONF-9510273-1 (1995).
  • \n
  • J.E. Angelo and M.I. Baskes, "Interfacial Studies Using the EAM and MEAM," Interface Sci. 4, 47-63 (1996).
  • \n
  • M.I. Baskes, J.E. Angelo, and N.R. Moody, "Atomistic calculations of hydrogen interactions with Ni3Al grain boundaries and Ni/Ni3Al interfaces," in A.W. Thompson and N.R. Moody, editors. Hydrogen effects in materials: proceedings of the fifth international conference on the effect of hydrogen on the behavior of materials, Moran, Wyoming, 1994. Warrendale, PA: The Minerals, Metals and Materials Society; 1996. p. 77-90.
  • \n
  • J.E. Angelo, N.R. Moody, and M.I. Baskes, "Modeling the segregation of hydrogen to lattice defects in nickel," in A.W. Thompson and N.R. Moody, editors. Hydrogen effects in materials: proceedings of the fifth international conference on the effect of hydrogen on the behavior of materials, Moran, Wyoming, 1994. Warrendale, PA: The Minerals, Metals and Materials Society; 1996. p. 161-170.
  • \n
  • M.F. Horstemeyer, M.I. Baskes, and S.J. Plimpton, "Length Scale and Time Scale Effects on the Plastic Flow of FCC Metals," Acta Mater. 49, 4363-4374 (2001).
  • \n
  • M.F. Horstemeyer, M.I. Baskes, A. Godfrey, and D.A. Hughes, "A large deformation atomistic study examining crystal orientation effects on the stress-strain relationship," International Journal of Plasticity 18, 203-229 (2002).
  • \n
  • S.G. Srinivasan, X.Z. Liao, M.I. Baskes, R.J. McCabe, Y.H. Zhao, and Y.T. Zhu, "Compact and dissociated dislocations in aluminum: Implications for deformation," Phys. Rev. Lett. 94, 125502 (2005).
  • \n
  • S.G. Srinivasan, M.I. Baskes, and G.J. Wagner, "Atomistic simulations of shock induced microstructural evolution and spallation in single crystal nickel," J. Appl. Phys. 101, 043504 (2007).
  • \n
  • Mei. Q. Chandler, M.F. Horstemeyer, M.I. Baskes, P.M. Gullett, G.J. Wagner, and B. Jelinek, "Hydrogen effects on nanovoid nucleation in face-centered cubic single-crystals," Acta Mat. 56, 95-104 (2008).
  • \n
  • Mei. Q. Chandler, M.F. Horstemeyer, M.I. Baskes, G.J. Wagner, P.M. Gullett, and B. Jelinek, "Hydrogen effects on nanovoid nucleation at nickel grain boundaries," Acta Mat. 56, 619-631 (2008).

LAMMPS pair_style eam/alloy (1995--Angelo-J-E--Ni-Al-H--LAMMPS--ipr1)
Notes: This file was obtained from the 7 July 2009 LAMMPS distribution and approved by M.I. Baskes.
File(s):
 
Citation: M.I. Mendelev, M. Asta, M.J. Rahman, and J.J. Hoyt (2009), "Development of interatomic potentials appropriate for simulation of solid-liquid interface properties in Al-Mg alloys", Philosophical Magazine, 89(34-36), 3269-3285. DOI: 10.1080/14786430903260727.
Abstract: Different approaches are analyzed for construction of semi-empirical potentials for binary alloys, focusing specifically on the capability of these potentials to describe solid–liquid phase equilibria, as a pre-requisite to studies of solidification phenomena. Fitting ab initio compound data does not ensure correct reproduction of the dilute solid-solution formation energy, and explicit inclusion of this quantity in the potential development procedure does not guarantee that the potential will predict the correct solid–liquid phase diagram. Therefore, we conclude that fitting only to solid phase properties, as is done in most potential development procedures, generally is not sufficient to develop a semi-empirical potential suitable for the simulation of solidification. A method is proposed for the incorporation of data for liquid solution energies in the potential development procedure, and a new semi-empirical potential developed suitable for simulations of dilute alloys of Mg in Al. The potential correctly reproduces both zero-temperature solid properties and solidus and liquid lines on the Al-rich part of the Al–Mg phase diagram.

LAMMPS pair_style eam/fs (2009--Mendelev-M-I--Al-Mg--LAMMPS--ipr1)
Notes: This file was submitted by M.I. Mendelev and posted on 17 Jul. 2009. The reference will be updated when available. 11 Jan. 2010 Update: Reference changed from 'in preparation' at the request of M.I. Mendelev (Ames Laboratory). He also supplied a new file where the first line of the header was updated to reflect the publication status. The original file (posted 17 Jul. 2009) can be found here.
File(s):
Citation: X.-Y. Liu, and J.B. Adams (1998), "Grain-boundary segregation in Al-10%Mg alloys at hot working temperatures", Acta Materialia, 46(10), 3467-3476. DOI: 10.1016/s1359-6454(98)00038-x.
Abstract: Monte-Carlo simulations are done to determine Mg enrichment at various grain-boundaries of Al–10%Mg alloys at hot working temperatures. The interatomic potentials used in the simulations are developed using the force-matching method. The Mg segregation levels at the grain-boundaries are found to vary from 20% to 40%. The segregation enrichment differences at different grain-boundary sites are explained in terms of atomic size and local hydrostatic stress. The segregation level varies strongly with [110] tilt boundaries from low to high angle while showing minimal variation with [100] twist boundaries. Segregation levels are found to have some correlation with grain-boundary energy. The effect on grain-boundary decohesion due to Mg segregation is found to be a modest (10--35%) reduction in fracture energy compared to the fracture energy in pure Al.

EAM setfl
Notes: almg.liu is posted with the permission of J.B. Adams and X.-Y. Liu.
File(s):
LAMMPS pair_style eam/alloy (1998--Liu-X-Y--Al-Mg--LAMMPS--ipr1)
Notes: To make the almg.liu file compatible with the eam/alloy style in LAMMPS, replace line 4 with "2 Mg Al" and the "D"s with "E"s in the numbers. This has been done in almg.liu.eam.alloy.
File(s):
Citation: X.-Y. Liu, P.P. Ohotnicky, J.B. Adams, C. Lane Rohrer, and R.W. Hyland (1997), "Anisotropic surface segregation in Al-Mg alloys", Surface Science, 373(2-3), 357-370. DOI: 10.1016/s0039-6028(96)01154-5.
Abstract: A set of embedded-atom method (EAM) potentials for Al-Mg alloys are developed using the "force matching" method. The potentials are fitted to both experimental data and a massive quantum mechanical database of atomic forces at finite temperatures. Using the potentials, Monte Carlo simulations are performed to study Mg segregation at different low-index surfaces of an Al alloy with 1–10 at% Mg. Surface enrichments of Mg of the order of 80% are found, and the segregation behavior is generally anisotropic. A set of discrete lattice-plane calculations, based on the nearest-neighbor broken-bond model corrected for strain energy, are shown to drastically reduce the anisotropy of surface segregation.

EAM setfl
Notes: mg-al-set.txt was obtained from http://enpub.fulton.asu.edu/cms/potentials/main/main.htm and posted with the permission of J.B. Adams and X.-Y. Liu.
File(s):
LAMMPS pair_style eam/alloy (1997--Liu-X-Y--Al-Mg--LAMMPS--ipr1)
Notes: To make the mg-al-set.txt file compatible with the eam/alloy style in LAMMPS, replace line 4 with "2 Mg Al" and the "D"s with "E"s in the numbers. This has been done in mg-al-set.eam.alloy.
File(s):
 
Citation: D.E. Dickel, M.I. Baskes, I. Aslam, and C.D. Barrett (2018), "New interatomic potential for Mg-Al-Zn alloys with specific application to dilute Mg-based alloys", Modelling and Simulation in Materials Science and Engineering, 26(4), 45010. DOI: 10.1088/1361-651x/aabaad.
Abstract: Because of its very large c/a ratio, zinc has proven to be a difficult element to model using semi-empirical classical potentials. It has been shown, in particular, that for the modified embedded atom method (MEAM), a potential cannot simultaneously have an hcp ground state and c/a ratio greater than ideal. As an alloying element, however, useful zinc potentials can be generated by relaxing the condition that hcp be the lowest energy structure. In this paper, we present a MEAM zinc potential, which gives accurate material properties for the pure state, as well as a MEAM ternary potential for the Mg–Al–Zn system which will allow the atomistic modeling of a wide class of alloys containing zinc. The effects of zinc in simple Mg–Zn for this potential is demonstrated and these results verify the accuracy for the new potential in these systems.

Notes:

LAMMPS pair_style meam (2018--Dickel-D-E--Mg-Al-Zn--LAMMPS--ipr1)
Notes: These files were submitted by Doyl Dickel on May 17, 2018.
File(s):
 
Citation: D. Schopf, P. Brommer, B. Frigan, and H.-R. Trebin (2012), "Embedded atom method potentials for Al-Pd-Mn phases", Physical Review B, 85(5), 54201. DOI: 10.1103/physrevb.85.054201.
Abstract: A novel embedded atom method (EAM) potential for the Ξ phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are obtained if one allows for oscillations on two different length scales. These potentials stabilize structure models of the Ξ phases and describe their energy with high accuracy. Simulations at temperatures up to 1200 K show very good agreement with ab initio results with respect to stability and dynamics of the system.

LAMMPS pair_style eam/alloy (2012--Schopf-D--Al-Mn-Pd--LAMMPS--ipr1)
Notes: This version is compatible with LAMMPS. UPDATE 11 June 2012: The version posted on 26 April 2012 had an extra line in the header and did not work with LAMMPS. This was brought to our attention by Daniel Schopf and the correct version has been posted. Original note: This file was provided by Daniel Schopf (Stuttgart University) and posted with his permission on 26 April 2012.
File(s):
IMD option EAM
 
Citation: D. Farkas, and C. Jones (1996), "Interatomic potentials for ternary Nb - Ti - Al alloys", Modelling and Simulation in Materials Science and Engineering, 4(1), 23-32. DOI: 10.1088/0965-0393/4/1/004.
Abstract: Interatomic potentials of the embedded-atom type were developed for the Nb - Al system via an empirical fitting to the properties of A15 Nb3Al. The cohesive energy and lattice parameters are fitted by the potentials, which also give good agreement with experimental values for the same properties in the D022 NbAl3 phase. A second interatomic potential was developed for the Nb - Ti system via a fitting to the lattice parameters and thermodynamic properties of the disordered BCC phase. The Al and Ti potentials used here are the same as those used in our previous work to derive Ti - Al potentials based on TiAl. This allows the use of the present potentials in conjunction with those previously derived interactions to study ternary Nb - Ti - Al alloys. The potentials were used to calculate the heats of solution of Al and Ti in Nb, and to simulate the Ti2NbAl orthorhombic phase.

LAMMPS pair_style eam/alloy (1996--Farkas-D--Nb-Ti-Al--LAMMPS--ipr1)
Notes: This file was generated and tested by Ganga Purja Pun and Yuri Mishin (George Mason Univ.) using the files below that were supplied by Diana Farkas (Virginia Tech.). Testing information is in Test_report_AlTiNb.pdf. These files were approved by Dr. Purja Pun and Profs. Farkas and Mishin and posted on 1 Jul 2014.
File(s):
EAM tabulated functions
 
Citation: G.P. Purja Pun, and Y. Mishin (2009), "Development of an interatomic potential for the Ni-Al system", Philosophical Magazine, 89(34-36), 3245-3267. DOI: 10.1080/14786430903258184.
Abstract: We construct an interatomic potential for the Ni-Al system within the embedded-atom method formalism. The potential is based on previously developed accurate potentials for pure Ni and Al. The cross-interactions are fitted to experimental cohesive energy, lattice parameter and elastic constants of B2-NiAl, as well as to ab initio formation energies of several real or imaginary intermetallic compounds with different crystal structures and chemical compositions. The potential accurately reproduces a variety of physical properties of the NiAl and Ni3Al phases, and shows reasonable agreement with experimental and ab initio data for phase stability across the Ni-Al phase diagram. Most of the properties reproduced by the new potential were not involved in the fitting process, which demonstrates its excellent transferability. Advantages and certain weaknesses of the new potential in comparison with other existing potentials are discussed in detail. The potential is expected to be especially suitable for simulations of heterophase interfaces and mechanical behavior of Ni-Al alloys.

EAM tabulated functions
Notes: These files were provided by Yuri Mishin.
File(s):
LAMMPS pair_style eam/alloy (2009--Purja-Pun-G-P--Ni-Al--LAMMPS--ipr1)
Notes: This conversion was produced by Chandler Becker on 13 Aug. 2009 from the plt files listed above. This version is compatible with LAMMPS. Validation and usage information can be found in Mishin-Ni-Al-2009_releaseNotes_1.pdf. 15 Dec. 2009: Reference was updated from "in press."
File(s):
Citation: Y. Mishin (2004), "Atomistic modeling of the γ and γ'-phases of the Ni-Al system", Acta Materialia, 52(6), 1451-1467. DOI: 10.1016/j.actamat.2003.11.026.
Abstract: A new embedded-atom potential has been developed for Ni3Al by fitting to experimental and first-principles data. The potential describes lattice properties of Ni3Al, point defects, planar faults, as well as the γ and γ′ fields on the Ni–Al phase diagram. The potential is applied to calculate the energies of coherent Ni/Ni3Al interphase boundaries with three different crystallographic orientations. Depending on the orientation, the interface energy varies between 12 and 46 mJ/m2. Coherent γ/γ′ interfaces existing at high temperatures are shown to be more diffuse and are likely to have a lower energy than Ni/Ni3Al interfaces.

EAM tabulated functions
Notes: These files were provided by Yuri Mishin.
File(s):
LAMMPS pair_style eam/alloy (2004--Mishin-Y--Ni-Al--LAMMPS--ipr1)
Notes: This conversion was produced by Chandler Becker on 7 Jan 2009 from the plt files listed above. This version is compatible with LAMMPS. Validation and usage information can be found in NiAl04_releaseNotes_2.pdf. If you use this setfl file, please include the following citation (in addition to the Mishin reference): C.A. Becker, et al. (2011) Philos Mag 91(27) 3578-3597.
File(s):
Citation: Y. Mishin, M.J. Mehl, and D.A. Papaconstantopoulos (2002), "Embedded-atom potential for B2-NiAl", Physical Review B, 65(22), 224114. DOI: 10.1103/physrevb.65.224114.
Abstract: An embedded-atom potential has been constructed for the intermetallic compound B2−NiAl by fitting to both experimental properties and ab initio data. The ab initio data have been generated in the form of energy-volume relations for a number of alternative structures of NiAl and Ni3Al, as well as for Ni and Al. The potential accurately reproduces the basic lattice properties of B2−NiAl, planar faults, and point-defect characteristics. It also reproduces the energetics and stability of all other structures included in the fit. The potential is applied to calculate equilibrium point-defect concentrations in B2−NiAl as functions of temperature and composition near the stoichiometry. In contrast to previous calculations, the defect formation entropies arising from atomic vibrations are included in our calculation within the quasiharmonic approximation. Such entropies tend to increase the concentrations of thermal point defects in B2−NiAl at high temperatures, but the atomic disorder mechanism remains triple-defect type up to the melting point.

Notes: As described in the reference, this potential was highly optimized for the B2 phase of NiAl. For other phases (including the elements), it does not work nearly as well as other potentials. For additional information, see C.A. Becker, et al., Phil. Mag. 91, 3578 (2011).

EAM tabulated functions
Notes: These files were provided by Yuri Mishin.
File(s):
LAMMPS pair_style eam/alloy (2002--Mishin-Y--Ni-Al--LAMMPS--ipr1)
Notes: This conversion was produced by Chandler Becker on 14 February 2009 from the plt files listed above. This version is compatible with LAMMPS. Validation and usage information can be found here. If you use this setfl file, please credit the website in addition to the original reference.
File(s):
 
Citation: A. Landa, P. Wynblatt, D.J. Siegel, J.B. Adams, O.N. Mryasov, and X.-Y. Liu (2000), "Development of glue-type potentials for the Al-Pb system: phase diagram calculation", Acta Materialia, 48(8), 1753-1761. DOI: 10.1016/s1359-6454(00)00002-1.
Abstract: Empirical many-body potentials of the glue-type have been constructed for the Al–Pb system using the "force matching" method. The potentials are fitted to experimental data, physical quantities derived from ab initio linear muffin-tin orbitals calculations and a massive quantum mechanical database of atomic forces generated using ultrasoft pseudopotentials in conjunction with ab initio molecular statics simulations. Monte Carlo simulations using these potentials have been employed to compute an Al–Pb phase diagram which is in fair agreement with experimental data.

EAM setfl
Notes: alpb.set was sent by Alexander Landa (Lawrence Livermore National Laboratory) on 25 Mar. 2010 and posted with his permission and that of Don Siegel (University of Michigan).
File(s):
LAMMPS pair_style eam/alloy (2000--Landa-A--Al-Pb--LAMMPS--ipr1)
Notes: alpb-setfl.eam.alloy is a version of the same potential which has been formatted for use in LAMMPS ("D" was replaced by "E" and "Al Pb" was added on line 4). It successfully ran with the 20Feb10 version of LAMMPS.
File(s):
 
Citation: M.I. Mendelev, F. Zhang, Z. Ye, Y. Sun, M.C. Nguyen, S.R. Wilson, C.Z. Wang, and K.M. Ho (2015), "Development of interatomic potentials appropriate for simulation of devitrification of Al90Sm10alloy", Modelling and Simulation in Materials Science and Engineering, 23(4), 45013. DOI: 10.1088/0965-0393/23/4/045013.
Abstract: A semi-empirical potential for the Al90Sm10 alloy is presented. The potential provides satisfactory reproduction of pure Al properties, the formation energies of a set of Al–Sm crystal phases with Sm content about 10%, and the structure of the liquid Al90Sm10 alloy. During molecular dynamics simulation in which the liquid alloy is cooled at a rate of 1010 K s−1, the developed potential produces a glass structure with lower ab initio energy than that produced by ab initio molecular dynamics (AIMD) itself using a typical AIMD cooling rate of 8*10^13 K s−1. Based on these facts the developed potential should be suitable for simulations of phase transformations in the Al90Sm10 alloy.

Notes: Mikhail Mendelev (Ames Laboratory) noted that the potential "was developed to simulate the solidification/devitrification in the Al90Sm10 alloy." The reference was updated on 13 June 2015.

LAMMPS pair_style eam/fs (2015--Mendelev-M-I--Al-Sm--LAMMPS--ipr1)
Notes: This file was provided by Mikhail Mendelev (Ames Laboratory) and posted with his permission on 24 Oct. 2014.
File(s):
 
Citation: R.R. Zope, and Y. Mishin (2003), "Interatomic potentials for atomistic simulations of the Ti-Al system", Physical Review B, 68(2), 24102. DOI: 10.1103/physrevb.68.024102.
Abstract: Semiempirical interatomic potentials have been developed for Al, α−Ti, and γ−TiAl within the embedded atom method (EAM) formalism by fitting to a large database of experimental as well as ab initio data. The ab initio calculations were performed by the linearized augmented plane wave (LAPW) method within the density functional theory to obtain the equations of state for a number of crystal structures of the Ti-Al system. Some of the calculated LAPW energies were used for fitting the potentials while others for examining their quality. The potentials correctly predict the equilibrium crystal structures of the phases and accurately reproduce their basic lattice properties. The potentials are applied to calculate the energies of point defects, surfaces, and planar faults in the equilibrium structures. Unlike earlier EAM potentials for the Ti-Al system, the proposed potentials provide a reasonable description of the lattice thermal expansion, demonstrating their usefulness for molecular-dynamics and Monte Carlo simulations at high temperatures. The energy along the tetragonal deformation path (Bain transformation) in γ−TiAl calculated with the EAM potential is in fairly good agreement with LAPW calculations. Equilibrium point defect concentrations in γ−TiAl are studied using the EAM potential. It is found that antisite defects strongly dominate over vacancies at all compositions around stoichiometry, indicating that γ−TiAl is an antisite disorder compound, in agreement with experimental data.

EAM tabulated functions
Notes: These files were provided by Yuri Mishin.
File(s):
LAMMPS pair_style eam/alloy (2003--Zope-R-R--Ti-Al--LAMMPS--ipr1)
Notes: This conversion was produced by Chandler Becker on 26 Sept. 2009 from the plt files listed above. This version is compatible with LAMMPS. Validation and usage information can be found in Zope-Ti-Al-2003_releaseNotes_1.pdf.
File(s):
 
Citation: M.I. Pascuet, and J.R. Fernández (2015), "Atomic interaction of the MEAM type for the study of intermetallics in the Al-U alloy", Journal of Nuclear Materials, 467, 229-239. DOI: 10.1016/j.jnucmat.2015.09.030.
Abstract: Interaction for both pure Al and Al–U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al–U interaction fits various properties of the Al2U, Al3U and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.

LAMMPS pair_style meam (2015--Pascuet-M-I--Al-U--LAMMPS--ipr2)
Notes: These files were sent by M.I. Pascuet (CONICET) on 22 Apr. 2016 and posted with her permission.
File(s):
Date Created: October 5, 2010 | Last updated: October 05, 2018