× Updated! Potentials that share interactions are now listed as related models.
 
Citation: R.S. Elliott, and A. Akerson (2015), "Efficient "universal" shifted Lennard-Jones model for all KIM API supported species".

Notes: This is the W interaction from the "Universal" parameterization for the openKIM LennardJones612 model driver.The parameterization uses a shifted cutoff so that all interactions have a continuous energy function at the cutoff radius. This model was automatically fit using Lorentz-Berthelotmixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown. See the README and params files on the KIM model page for more details.

See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
Citation: M.-C. Marinica, L. Ventelon, M.R. Gilbert, L. Proville, S.L. Dudarev, J. Marian, G. Bencteux, and F. Willaime (2013), "Interatomic potentials for modelling radiation defects and dislocations in tungsten", Journal of Physics: Condensed Matter, 25(39), 395502. DOI: 10.1088/0953-8984/25/39/395502.
Abstract: We have developed empirical interatomic potentials for studying radiation defects and dislocations in tungsten. The potentials use the embedded atom method formalism and are fitted to a mixed database, containing various experimentally measured properties of tungsten and ab initio formation energies of defects, as well as ab initio interatomic forces computed for random liquid configurations. The availability of data on atomic force fields proves critical for the development of the new potentials. Several point and extended defect configurations were used to test the transferability of the potentials. The trends predicted for the Peierls barrier of the 1/2<111> screw dislocation are in qualitative agreement with ab initio calculations, enabling quantitative comparison of the predicted kink-pair formation energies with experimental data.

Notes: This listing is for potential the reference's potential parameter set EAM2.

See Computed Properties
Notes: This file was sent by M.-C. Marinica (CEA, France) on 9 January 2017 and posted with his permission.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2013--Marinica-M-C--W-2--LAMMPS--ipr1.
Link(s):
Citation: M.-C. Marinica, L. Ventelon, M.R. Gilbert, L. Proville, S.L. Dudarev, J. Marian, G. Bencteux, and F. Willaime (2013), "Interatomic potentials for modelling radiation defects and dislocations in tungsten", Journal of Physics: Condensed Matter, 25(39), 395502. DOI: 10.1088/0953-8984/25/39/395502.
Abstract: We have developed empirical interatomic potentials for studying radiation defects and dislocations in tungsten. The potentials use the embedded atom method formalism and are fitted to a mixed database, containing various experimentally measured properties of tungsten and ab initio formation energies of defects, as well as ab initio interatomic forces computed for random liquid configurations. The availability of data on atomic force fields proves critical for the development of the new potentials. Several point and extended defect configurations were used to test the transferability of the potentials. The trends predicted for the Peierls barrier of the 1/2<111> screw dislocation are in qualitative agreement with ab initio calculations, enabling quantitative comparison of the predicted kink-pair formation energies with experimental data.

Notes: This listing is for potential the reference's potential parameter set EAM3.

See Computed Properties
Notes: This file was sent by M.-C. Marinica (CEA, France) on 9 January 2017 and posted with his permission.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2013--Marinica-M-C--W-3--LAMMPS--ipr1.
Link(s):
Citation: M.-C. Marinica, L. Ventelon, M.R. Gilbert, L. Proville, S.L. Dudarev, J. Marian, G. Bencteux, and F. Willaime (2013), "Interatomic potentials for modelling radiation defects and dislocations in tungsten", Journal of Physics: Condensed Matter, 25(39), 395502. DOI: 10.1088/0953-8984/25/39/395502.
Abstract: We have developed empirical interatomic potentials for studying radiation defects and dislocations in tungsten. The potentials use the embedded atom method formalism and are fitted to a mixed database, containing various experimentally measured properties of tungsten and ab initio formation energies of defects, as well as ab initio interatomic forces computed for random liquid configurations. The availability of data on atomic force fields proves critical for the development of the new potentials. Several point and extended defect configurations were used to test the transferability of the potentials. The trends predicted for the Peierls barrier of the 1/2<111> screw dislocation are in qualitative agreement with ab initio calculations, enabling quantitative comparison of the predicted kink-pair formation energies with experimental data.

Notes: This listing is for potential the reference's potential parameter set EAM4.

See Computed Properties
Notes: This file was sent by M.-C. Marinica (CEA, France) on 9 January 2017 and posted with his permission.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2013--Marinica-M-C--W-4--LAMMPS--ipr1.
Link(s):
Citation: J. Wang, Y.L. Zhou, M. Li, and Q. Hou (2013), "A modified W-W interatomic potential based on ab initio calculations", Modelling and Simulation in Materials Science and Engineering, 22(1), 015004. DOI: 10.1088/0965-0393/22/1/015004.
Abstract: In this paper we have developed a Finnis–Sinclair-type interatomic potential for W-W interactions that is based on ab initio calculations. The modified potential is able to reproduce the correct formation energies of self-interstitial atom (SIA) defects in tungsten, offering a significant improvement over the Ackland–Thetford tungsten potential. Using the modified potential, the thermal expansion is calculated in a temperature range from 0 to 3500 K. The results are in reasonable agreement with the experimental data, thus overcoming the shortcomings of the negative thermal expansion using the Derlet–Nguyen–Manh–Dudarev tungsten potential. The W–W potential presented here is also applied to study in detail the diffusion of SIAs in tungsten. We reveal that the initial SIA initiates a sequence of tungsten atom displacements and replacements in the 〈111〉 direction. An Arrhenius fit to the diffusion data at temperatures below 550 K indicates a migration energy of 0.022 eV, which is in reasonable agreement with the experimental data.

Finnis-Sinclair tables (2013--Wang-J--W--table--ipr1)
Notes: These files were sent by Dr. Jun Wang and Prof. Qing Hou (Sichuan Univ.) and approved on 24 Jan. 2014. Additional information is found in Wang_W_2014_information.pdf, including a correction to equations 4 and 5 in the publication. Specifically, according to Dr. Wang, "'f(r)' should be 'V(r)' in equation (4) and in equation (5) 'V(r)' should be 'f(r)'."
File(s):
Citation: P.A.T. Olsson (2009), "Semi-empirical atomistic study of point defect properties in BCC transition metals", Computational Materials Science, 47(1), 135-145. DOI: 10.1016/j.commatsci.2009.06.025.
Abstract: We have constructed a set of embedded atom method (EAM) potentials for Fe, Ta, W and V and used them in order to study point defect properties. The parametrizations of the potentials ensure that the third order elastic constants are continuous and they have been fitted to the cohesive energies, the lattice constants, the unrelaxed vacancy formation energies and the second order elastic constants. Formation energies for different self-interstitials reveal that the <1 1 0> split dumbbell is the most stable configuration for Fe while for Ta, W and V we find that the <1 1 1> split dumbbell is preferred. Self-interstitial migration energies are simulated using the nudged elastic band method and for Fe and W the migration energies are found to be in good agreement with experimental and ab initio data. Migration energies for Ta and V self-interstitials are found to be quite low. The calculated formation, activation and migration energies for monovacancies are in good agreement with experimental data. Formation energies for divacancies reveal that the second nearest neighbor divacancy is more energetically favorable than nearest neighbor divacancies and the migration energies indicate that nearest neighbor migration paths are more likely to occur than second nearest neighbor migration jumps. For Fe, we have also studied the influence of the pair potential behavior between the second and third nearest neighbor on the stability of the <1 1 0> split dumbbell, which revealed that the higher the energy level of the pair potential is in that region, the more stable the <1 1 0> split dumbbell becomes.

EAM tabulated functions (2009--Olsson-P-A-T--W--table--ipr1)
Notes: These files were provided by Pär Olsson (Malmoe University, Sweden) on 11 November 2018 and posted with his permission.
File(s):
F(ρ): F_w.plt
ρ(r): rho_w.plt
φ(r): phi_w.plt

LAMMPS pair_style eam/alloy (2009--Olsson-P-A-T--W--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Pär Olsson (Malmoe University, Sweden) on 11 November 2018 and posted with his permission.
File(s):
Citation: P.M. Derlet, D. Nguyen-Manh, and S.L. Dudarev (2007), "Multiscale modeling of crowdion and vacancy defects in body-centered-cubic transition metals", Physical Review B, 76(5), 054107. DOI: 10.1103/physrevb.76.054107.
Abstract: We investigate the structure and mobility of single self-interstitial atom and vacancy defects in body-centered-cubic transition metals forming groups 5B (vanadium, niobium, and tantalum) and 6B (chromium, molybdenum, and tungsten) of the Periodic Table. Density-functional calculations show that in all these metals the axially symmetric ⟨111⟩ self-interstitial atom configuration has the lowest formation energy. In chromium, the difference between the energies of the ⟨111⟩ and the ⟨110⟩ self-interstitial configurations is very small, making the two structures almost degenerate. Local densities of states for the atoms forming the core of crowdion configurations exhibit systematic widening of the “local” d band and an upward shift of the antibonding peak. Using the information provided by electronic structure calculations, we derive a family of Finnis-Sinclair-type interatomic potentials for vanadium, niobium, tantalum, molybdenum, and tungsten. Using these potentials, we investigate the thermally activated migration of self-interstitial atom defects in tungsten. We rationalize the results of simulations using analytical solutions of the multistring Frenkel-Kontorova model describing nonlinear elastic interactions between a defect and phonon excitations. We find that the discreteness of the crystal lattice plays a dominant part in the picture of mobility of defects. We are also able to explain the origin of the non-Arrhenius diffusion of crowdions and to show that at elevated temperatures the diffusion coefficient varies linearly as a function of absolute temperature.

See Computed Properties
Notes: Listing found at https://openkim.org.
Link(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 (2004--Zhou-X-W--W--FORTRAN--ipr1)
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--W--LAMMPS--ipr1)
See Computed Properties
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 (2004--Zhou-X-W--W--FORTRAN--ipr2)
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--W--LAMMPS--ipr2)
See Computed Properties
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):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the W_zhou.eam.alloy file from the LAMMPS potentials folder dated 2007-10-12 and listed as having been contributed by G. Ziegenhain.
Link(s): superseded


See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2004--Zhou-X-W--W--LAMMPS--ipr1.
Link(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2004--Zhou-X-W--W--LAMMPS--ipr2.
Link(s):
Citation: S. Han, L.A. Zepeda-Ruiz, G.J. Ackland, R. Car, and D.J. Srolovitz (2003), "Interatomic potential for vanadium suitable for radiation damage simulations", Journal of Applied Physics, 93(6), 3328-3335. DOI: 10.1063/1.1555275.
Abstract: The ability to predict the behavior of point defects in metals, particularly interstitial defects, is central to accurate modeling of the microstructural evolution in environments with high radiation fluxes. Existing interatomic potentials of embedded atom method type predict disparate stable interstitial defect configurations in vanadium. This is not surprising since accurate first-principles interstitial data were not available when these potentials were fitted. In order to provide the input information required to fit a vanadium potential appropriate for radiation damage studies, we perform a series of first-principles calculations on six different interstitial geometries and vacancies. These calculations identify the 〈111〉 dumbbell as the most stable interstitial with a formation energy of approximately 3.1 eV, at variance with predictions based upon existing potentials. Our potential is of Finnis–Sinclair type and is fitted exactly to the experimental equilibrium lattice parameter, cohesive energy, elastic constants and a calculated unrelaxed vacancy formation energy. Two additional potential parameters were used to obtain the best fit to the set of interstitial formation energies determined from the first-principles calculations. The resulting potential was found to accurately predict both the magnitude and ordering of the formation energies of six interstitial configurations and the unrelaxed vacancy ground state, in addition to accurately describing the migration characteristics of the stable interstitial and vacancy. This vanadium potential is capable of describing the point defect properties appropriate for radiation damage simulations as well as for simulations of more common crystal and simple defect properties.

Moldy FS (2003--Han-S--W--MOLDY--ipr1)
Notes: The parameters in W.moldy were obtained from http://homepages.ed.ac.uk/graeme/moldy/moldy.html and posted with the permission of G.J. Ackland.
File(s):
LAMMPS pair_style eam/fs (2003--Han-S--W--LAMMPS--ipr1)
See Computed Properties
Notes: This conversion was performed from G.J. Ackland's parameters by M.I. Mendelev. Conversion checks from M.I. Mendelev can be found in conversion_check.pdf. These files were posted on 2 July 2009 with the permission of G.J. Ackland and M.I. Mendelev. Update 19 July 2021: The contact email in the file's header has been changed.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2003--Han-S--W--LAMMPS--ipr1.
Link(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2003--Han-S--W--LAMMPS--ipr1.
Link(s):
Citation: B.-J. Lee, M.I. Baskes, H. Kim, and Y.K. Cho (2001), "Second nearest-neighbor modified embedded atom method potentials for bcc transition metals", Physical Review B, 64(18), 184102. DOI: 10.1103/physrevb.64.184102.
Abstract: The second nearest-neighbor modified embedded atom method (MEAM) [Phys. Rev. B 62, 8564 (2000)], developed in order to solve problems of the original first nearest-neighbor MEAM on bcc metals, has now been applied to all bcc transition metals, Fe, Cr, Mo, W, V, Nb, and Ta. The potential parameters could be determined empirically by fitting to (∂B/∂P), elastic constants, structural energy differences among bcc, fcc and hcp structures, vacancy-formation energy, and surface energy. Various physical properties of individual elements, including elastic constants, structural properties, point-defect properties, surface properties, and thermal properties were calculated and compared with experiments or high level calculations so that the reliability of the present empirical atomic-potential formalism can be evaluated. It is shown that the present potentials reasonably reproduce nonfitted properties of the bcc transition metals, as well as the fitted properties. The effect of the size of radial cutoff distance on the calculation and the compatibility with the original first nearest-neighbor MEAM that has been successful for fcc, hcp, and other structures are also discussed.

LAMMPS pair_style meam (2001--Lee-B-J--W--LAMMPS--ipr1)
See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
Citation: G.J. Ackland, and R. Thetford (1987), "An improved N-body semi-empirical model for body-centred cubic transition metals", Philosophical Magazine A, 56(1), 15-30. DOI: 10.1080/01418618708204464.
Abstract: The recently published semi-empirical potentials of Finnis and Sinclair for the metals V, Nb, Ta, Mo and W appear to give unphysical results for properties involving small interatomic separation. This is remedied by adding to the potentials cores fitted to electron gas calculations on dimers. The adjusted potentials are shown to predict a more realistic pressure-volume relationship. Interstitial formation energies are calculated for various configurations, using quenched molecular dynamics and static relaxation. Some preliminary results on interstitial migration are presented.

Equations (1987--Ackland-G-J--W--parameters--ipr1)
Notes: The file AckThet.pdf was obtained from http://homepages.ed.ac.uk/graeme/moldy/moldy.html and posted with the permission of G.J. Ackland.
File(s):
Citation: L.A. Girifalco, and V.G. Weizer (1959), "Application of the Morse Potential Function to Cubic Metals", Physical Review, 114(3), 687-690. DOI: 10.1103/physrev.114.687.
Abstract: The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals. This shows that the Morse function can be applied validly to problems involving any type of deformation of the cubic metals.

See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is the "low cutoff" variation.
Link(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is the "medium cutoff" variation.
Link(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is the "high cutoff" variation.
Link(s):
 
Citation: G. Bonny, N. Castin, J. Bullens, A. Bakaev, T.C.P. Klaver, and D. Terentyev (2013), "On the mobility of vacancy clusters in reduced activation steels: an atomistic study in the Fe-Cr-W model alloy", Journal of Physics: Condensed Matter, 25(31), 315401. DOI: 10.1088/0953-8984/25/31/315401.
Abstract: Reduced activation steels are considered as structural materials for future fusion reactors. Besides iron and the main alloying element chromium, these steels contain other minor alloying elements, typically tungsten, vanadium and tantalum. In this work we study the impact of chromium and tungsten, being major alloying elements of ferritic Fe–Cr–W-based steels, on the stability and mobility of vacancy defects, typically formed under irradiation in collision cascades. For this purpose, we perform ab initio calculations, develop a many-body interatomic potential (EAM formalism) for large-scale calculations, validate the potential and apply it using an atomistic kinetic Monte Carlo method to characterize the lifetime and diffusivity of vacancy clusters. To distinguish the role of Cr and W we perform atomistic kinetic Monte Carlo simulations in Fe–Cr, Fe–W and Fe–Cr–W alloys. Within the limitation of transferability of the potentials it is found that both Cr and W enhance the diffusivity of vacancy clusters, while only W strongly reduces their lifetime. The cluster lifetime reduction increases with W concentration and saturates at about 1-2 at.%. The obtained results imply that W acts as an efficient 'breaker' of small migrating vacancy clusters and therefore the short-term annealing process of cascade debris is modified by the presence of W, even in small concentrations.

Notes: Dr. Bonny noted that the FeCr part is identical to the bcc FeCr potential by himself and posted to the NIST Repository. He further noted that since the FeCr potential is in the 2BM formalism, the ternary is in the same format.

LAMMPS pair_style hybrid/overlay eam/alloy eam/fs (2013--Bonny-G--Fe-Cr-W--LAMMPS--ipr1)
See Computed Properties
Notes: These files were provided by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 7 Mar. 2018 and posted with his permission. Dr. Bonny noted that the potentials were not stiffened and cannot be used in their present form for collision cascades. Update March 15, 2020: This version was identified to not be compatible with LAMMPS versions after 7 Aug 2019 due to more rigorous format checks.
File(s): superseded


EAM tabulated functions (2013--Bonny-G--Fe-Cr-W--table--ipr1)
Notes: These files were provided by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 7 Mar. 2018 and posted with his permission.
File(s):
Cr Fd(ρ): Fd_Cr.spt
Fe Fd(ρ): Fd_Fe.spt
W Fd(ρ): Fd_W.spt
Cr Fs(ρ): Fs_Cr.spt
Fe Fs(ρ): Fs_Fe.spt
Cr ρ(r): rhoCr.spt
Fe ρ(r): rhoFe.spt
Fe-Cr ρ(r): rhoFeCr.spt
W ρ(r): rhoW.spt
Cr φ(r): pCrCr.spt
Fe φ(r): pFeFe.spt
W φ(r): pWW.spt
Cr-W φ(r): pCrW.spt
Fe-Cr φ(r): pFeCr.spt
Fe-W φ(r): pFeW.spt

LAMMPS pair_style hybrid/overlay eam/alloy eam/fs (2013--Bonny-G--Fe-Cr-W--LAMMPS--ipr2)
See Computed Properties
Notes: This is a modification to the above version posted by Lucas Hale on March 15, 2020. Missing pair function tables of all zeros were added to the FeCr_s.eam.fs file to make the files compatible with LAMMPS versions after 7 Aug 2019. Update May 26 2021: This version is not compatible for LAMMPS versions starting with 29 Oct 2020 due to Infinify and NaN values no longer allowed.
File(s): superseded


LAMMPS pair_style hybrid/overlay eam/alloy eam/fs (2013--Bonny-G--Fe-Cr-W--LAMMPS--ipr3)
See Computed Properties
Notes: This is a modification to the above version posted by Lucas Hale on May 26, 2021. To make the files compatible with LAMMPS versions after 29 Oct 2020, the Infinity and NaN values associated with the Cr elemental tables at r=0 are replaced with 1e+8 and 0.0 values, respectively.
File(s):
Documentation READ_ME.txt
d_band FeCrW_d.eam.alloy
s_band FeCrW_s.eam.fs

 
Citation: G. Bonny, N. Castin, J. Bullens, A. Bakaev, T.C.P. Klaver, and D. Terentyev (2013), "On the mobility of vacancy clusters in reduced activation steels: an atomistic study in the Fe-Cr-W model alloy", Journal of Physics: Condensed Matter, 25(31), 315401. DOI: 10.1088/0953-8984/25/31/315401.
Abstract: Reduced activation steels are considered as structural materials for future fusion reactors. Besides iron and the main alloying element chromium, these steels contain other minor alloying elements, typically tungsten, vanadium and tantalum. In this work we study the impact of chromium and tungsten, being major alloying elements of ferritic Fe–Cr–W-based steels, on the stability and mobility of vacancy defects, typically formed under irradiation in collision cascades. For this purpose, we perform ab initio calculations, develop a many-body interatomic potential (EAM formalism) for large-scale calculations, validate the potential and apply it using an atomistic kinetic Monte Carlo method to characterize the lifetime and diffusivity of vacancy clusters. To distinguish the role of Cr and W we perform atomistic kinetic Monte Carlo simulations in Fe–Cr, Fe–W and Fe–Cr–W alloys. Within the limitation of transferability of the potentials it is found that both Cr and W enhance the diffusivity of vacancy clusters, while only W strongly reduces their lifetime. The cluster lifetime reduction increases with W concentration and saturates at about 1-2 at.%. The obtained results imply that W acts as an efficient 'breaker' of small migrating vacancy clusters and therefore the short-term annealing process of cascade debris is modified by the presence of W, even in small concentrations.

LAMMPS pair_style eam/alloy (2013--Bonny-G--Fe-W--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 7 Mar. 2018 and posted with his permission. Dr. Bonny noted that this potential was not stiffened and cannot be used in its present form for collision cascades.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2013--Bonny-G--Fe-W--LAMMPS--ipr1.
Link(s):
 
Citation: G. Bonny, P. Grigorev, and D. Terentyev (2014), "On the binding of nanometric hydrogen-helium clusters in tungsten", Journal of Physics: Condensed Matter, 26(48), 485001. DOI: 10.1088/0953-8984/26/48/485001.
Abstract: In this work we developed an embedded atom method potential for large scale atomistic simulations in the ternary tungsten–hydrogen–helium (W–H–He) system, focusing on applications in the fusion research domain. Following available ab initio data, the potential reproduces key interactions between H, He and point defects in W and utilizes the most recent potential for matrix W. The potential is applied to assess the thermal stability of various H–He complexes of sizes too large for ab initio techniques. The results show that the dissociation of H–He clusters stabilized by vacancies will occur primarily by emission of hydrogen atoms and then by break-up of V–He complexes, indicating that H–He interaction does influence the release of hydrogen.

Notes: This listing is for the reference's potential parameter set EAM1.

LAMMPS pair_style eam/alloy (2014--Bonny-G--W-H-He-1--LAMMPS--ipr1)
See Computed Properties
Notes: These files were sent by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 18 Mar. 2016 and posted with his permission. Giovanni Bonny also noted that only W has electron density function and embedding function. The embedding contributions to the energy from H and He are zero.
File(s):
EAM tabulated functions (2014--Bonny-G--W-H-He-1--table--ipr1)
Notes: Same functions in separate EAM tables.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2014--Bonny-G--W-H-He-1--LAMMPS--ipr1.
Link(s):
Citation: G. Bonny, P. Grigorev, and D. Terentyev (2014), "On the binding of nanometric hydrogen-helium clusters in tungsten", Journal of Physics: Condensed Matter, 26(48), 485001. DOI: 10.1088/0953-8984/26/48/485001.
Abstract: In this work we developed an embedded atom method potential for large scale atomistic simulations in the ternary tungsten–hydrogen–helium (W–H–He) system, focusing on applications in the fusion research domain. Following available ab initio data, the potential reproduces key interactions between H, He and point defects in W and utilizes the most recent potential for matrix W. The potential is applied to assess the thermal stability of various H–He complexes of sizes too large for ab initio techniques. The results show that the dissociation of H–He clusters stabilized by vacancies will occur primarily by emission of hydrogen atoms and then by break-up of V–He complexes, indicating that H–He interaction does influence the release of hydrogen.

Notes: This listing is for the reference's potential parameter set EAM2.

LAMMPS pair_style eam/alloy (2014--Bonny-G--W-H-He-2--LAMMPS--ipr1)
See Computed Properties
Notes: These files were sent by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 18 Mar. 2016 and posted with his permission. Giovanni Bonny also noted that only W has electron density function. Both W and H have embedding functions that take the electron density from W as an argument. The embedding contributions to the energy from He are zero.
File(s):
EAM tabulated functions (2014--Bonny-G--W-H-He-2--table--ipr1)
Notes: Same functions in separate EAM tables.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2014--Bonny-G--W-H-He-2--LAMMPS--ipr1.
Link(s):
 
Citation: X.-G. Li, C. Chen, H. Zheng, Y. Zuo, and S.P. Ong (2020), "Complex strengthening mechanisms in the NbMoTaW multi-principal element alloy", npj Computational Materials, 6(1), 70. DOI: 10.1038/s41524-020-0339-0.
Abstract: Refractory multi-principal element alloys (MPEAs) have exceptional mechanical properties, including high strength-to-weight ratio and fracture toughness, at high temperatures. Here we elucidate the complex interplay between segregation, short-range order, and strengthening in the NbMoTaW MPEA through atomistic simulations with a highly accurate machine learning interatomic potential. In the single crystal MPEA, we find greatly reduced anisotropy in the critically resolved shear stress between screw and edge dislocations compared to the elemental metals. In the polycrystalline MPEA, we demonstrate that thermodynamically driven Nb segregation to the grain boundaries (GBs) and W enrichment within the grains intensifies the observed short-range order (SRO). The increased GB stability due to Nb enrichment reduces the von Mises strain, resulting in higher strength than a random solid solution MPEA. These results highlight the need to simultaneously tune GB composition and bulk SRO to tailor the mechanical properties of MPEAs.

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Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: J.-H. Shim, S.I. Park, Y.W. Cho, and B.-J. Lee (2003), "Modified embedded-atom method calculation for the Ni–W system", Journal of Materials Research, 18(8), 1863-1867. DOI: 10.1557/jmr.2003.0260.
Abstract: A semi-empirical interatomic potential of the Ni–W system was developed using a modified embedded-atom method (MEAM) formalism including second-nearest-neighbor interactions. The cross potential was determined by fitting physical properties of tetragonal Ni4W available in the literature. The MEAM potential was used to predict phase stabilities, lattice constants, and bulk moduli of nonequilibrium and equilibrium phases in the Ni–W system. The results were in good agreement with experimental information or first-principles calculation.

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Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
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Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: W. Setyawan, N. Gao, and R.J. Kurtz (2018), "A tungsten-rhenium interatomic potential for point defect studies", Journal of Applied Physics, 123(20), 205102. DOI: 10.1063/1.5030113.
Abstract: A tungsten-rhenium (W-Re) classical interatomic potential is developed within the embedded atom method interaction framework. A force-matching method is employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing is combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. The potential is further evaluated for describing the formation energy of structures in the σ and χ intermetallic phases. The predicted convex-hulls of formation energy are in excellent agreement with ab initio data. In pure Re, the potential can reproduce the formation energies of vacancies and self-interstitial defects sufficiently accurately and gives the correct ground state self-interstitial configuration. Furthermore, by including liquid structures in the fit, the potential yields a Re melting temperature (3130 K) that is close to the experimental value (3459 K).

LAMMPS pair_style eam/alloy (2018--Setyawan-W--W-Re--LAMMPS--ipr1)
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Notes: This file was provided by Wahyu Setyawan (Pacific Northwest National Laboratory) on 2 February 2019 and posted with his permission.
File(s):
Citation: G. Bonny, A. Bakaev, D. Terentyev, and Y.A. Mastrikov (2017), "Interatomic potential to study plastic deformation in tungsten-rhenium alloys", Journal of Applied Physics, 121(16), 165107. DOI: 10.1063/1.4982361.
Abstract: In this work, an interatomic potential for the W-Re system is fitted and benchmarked against experimental and density functional theory (DFT) data, of which part are generated in this work. Having in mind studies related to the plasticity of W-Re alloys under irradiation, emphasis is put on fitting point-defect properties, elastic constants, and dislocation properties. The developed potential can reproduce the mechanisms responsible for the experimentally observed softening, i.e., decreasing shear moduli, decreasing Peierls barrier, and asymmetric screw dislocation core structure with increasing Re content in W-Re solid solutions. In addition, the potential predicts elastic constants in reasonable agreement with DFT data for the phases forming non-coherent precipitates (σ- and χ-phases) in W-Re alloys. In addition, the mechanical stability of the different experimentally observed phases is verified in the temperature range of interest (700–1500 K). As a conclusion, the presented potential provides an excellent tool to study plasticity in W-Re alloys at the atomic level.

EAM tabulated functions (2017--Bonny-G--W-Re--table--ipr1)
Notes: These files were sent by Dr. Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 2 November 2017 and posted with his permission.
File(s):
W F(ρ): F_W.spt
Re F(ρ): F_Re.spt
W ρ(r): rhoW.spt
Re ρ(r): rhoRe.spt
W-W φ(r): pWW.spt
Re-Re φ(r): pReRe.spt
W-Re φ(r): pWRe.spt

LAMMPS pair_style eam/alloy (2017--Bonny-G--W-Re--LAMMPS--ipr1)
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Notes: LAMMPS-compatible file sent by Dr. Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 2 November 2017 and posted with his permission.
File(s):
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Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2017--Bonny-G--W-Re--LAMMPS--ipr1.
Link(s):
 
Citation: Y. Chen, J. Fang, L. Liu, W. Hu, N. Gao, F. Gao, and H. Deng (2019), "Development of the interatomic potentials for W-Ta system", Computational Materials Science, 163, 91-99. DOI: 10.1016/j.commatsci.2019.03.021.
Abstract: Tungsten (W) and W-based alloys are regarded as the most promising candidates for plasma facing materials (PFMs) in future fusion reactors. In this work, new interatomic potentialsfor Ta element and W-Ta alloy have been developed based on the Finnis-Sinclair formalism, in combination with our previously developed potential for W. The potential parameters for Ta were determined by fitting to a set of experimental and first-principles data, including lattice constant, cohesive energy, elastic constants, point defects formation energies and Rose’s equation of state for the bcc lattice. The W-Ta cross parameters were fitted to the first-principles data of the formation energies and binding energies of Ta atom with different point defects in bulk W. The present potentials not only reproduce some important physical properties of various point defects, but also predict the non-degenerate/compact core structure of the 1/2 〈1 1 1〉 screw dislocation in bulk Ta, which is the same as DFT calculations. The developed potentials were expected to be suitable for atomistic simulations of point defects evolution in Ta and W-Ta binary alloys.

LAMMPS pair_style eam/fs (2019--Chen-Y--W-Ta--LAMMPS--ipr1)
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Notes: This file was provided by Yangchun Chen (Hunan University, Changsha, China) on 16 May 2020 and posted with his permission.
File(s):
 
Citation: S.R. Wilson, and M.I. Mendelev (2016), "A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals", The Journal of Chemical Physics, 144(14), 144707. DOI: 10.1063/1.4946032.
Abstract: We study correlations between the solid-liquid interface (SLI) free energy and bulk material properties (melting temperature, latent heat, and liquid structure) through the determination of SLI free energies for bcc and hcp metals from molecular dynamics (MD) simulation. Values obtained for the bcc metals in this study were compared to values predicted by the Turnbull, Laird, and Ewing relations on the basis of previously published MD simulation data. We found that of these three empirical relations, the Ewing relation better describes the MD simulation data. Moreover, whereas the original Ewing relation contains two constants for a particular crystal structure, we found that the first coefficient in the Ewing relation does not depend on crystal structure, taking a common value for all three phases, at least for the class of the systems described by embedded-atom method potentials (which are considered to provide a reasonable approximation for metals).

Notes: This listing is for the W2 parameterization listed in the reference. This potential is a modification of the 2003--Han-S-Zepeda-Ruiz-L-A-Ackland-G-J-et-al--W potential. This potential was developed to study the effects of the latent heat and the liquid structure on the SLI free energy.Reference information added March 3, 2020.

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Notes: These files were sent by M.I. Mendelev (Ames Laboratory) on 7 Dec. 2015 and posted with his permission. Update 19 July 2021: The contact email in the file's header has been changed.
File(s):
Date Created: October 5, 2010 | Last updated: July 17, 2021