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Citation: V. Borovikov, M.I. Mendelev, A.H. King, and R. LeSar (2015), "Effect of stacking fault energy on mechanism of plastic deformation in nanotwinned FCC metals", Modelling and Simulation in Materials Science and Engineering, 23(5), 55003. DOI: 10.1088/0965-0393/23/5/055003.
Abstract: Starting from a semi-empirical potential designed for Cu, we have developed a series of potentials that provide essentially constant values of all significant (calculated) materials properties except for the intrinsic stacking fault energy, which varies over a range that encompasses the lowest and highest values observed in nature. These potentials were employed in molecular dynamics (MD) simulations to investigate how stacking fault energy affects the mechanical behavior of nanotwinned face-centered cubic (FCC) materials. The results indicate that properties such as yield strength and microstructural stability do not vary systematically with stacking fault energy, but rather fall into two distinct regimes corresponding to 'low' and 'high' stacking fault energies.

Notes: The reference was updated on 13 June 2015. Dr. Mendelev noted that these "are fictional potentials. MCu3 is a realistic potential for Cu; it is the same as Mendelev_Cu2_2012.eam.fs [M.I. Mendelev and A.H. King, The interactions of self-interstitials with twin boundaries, Phil. Mag. 93, 1268-1278 (2013).]. The rest of potentials were developed using exactly the same fitting procedure except of the target value for the stacking fault energy (SFE) which was varied. The potentials are designed to study the effect of SFE on the mechanical behavior of fcc metals. I also attached a table with the some properties by these potentials." The table is in PotentialProperties_MCu.pdf.

LAMMPS pair_style eam/fs
Notes: These files were sent by M.I. Mendelev (Ames Laboratory) on 24 Nov. 2014 and posted with his permission. A corrected file for MCu1_MendelevM_2014.eam.fs was sent by M.I. Mendelev (Ames Laboratory) on 07 Oct. 2015, and the file has been replaced. It was determined that MCu2_MendelevM_2014.eam.fs was incidentally saved as MCu1_MendelevM_2014.eam.fs.
File(s):
Citation: M.I. Mendelev (2015), "to be published".

Notes: Dr. M.I. Mendelev (Ames Laboratory) noted that these are new fictional potentials intended to supplement the existing potentials posted to the NIST repository in 2015, listed under V. Borovikov, M.I. Mendelev, A.H. King and R. LeSar, Effect of stacking fault energy on mechanism of plastic deformation in nanotwinned FCC metals, MSMSE 23, 055003 (2015). Dr. Mendelev further noted that, "all potentials provide the same SFE but different unstable stacking fault energy (USFE). All these potentials are designed to study the effect of SFE and USFE on the deformation behavior in fcc metals."

LAMMPS pair_style eam/fs
Notes: These files were sent by M.I. Mendelev (Ames Laboratory) on 19 Aug. 2015 and posted with his permission.
File(s):
Citation: M.I. Mendelev (2015), "to be published".

Notes: This potential is a modification of the <a href="./Download/Mg-Mendelev-2015/Mg1.eam.fs">Mg1.eam.fs</a> potential. This potential was developed to study the effects of the latent heat and the liquid structure on the SLI free energy.

LAMMPS pair_style eam/fs
Notes: These files were sent by M.I. Mendelev (Ames Laboratory) on 7 Dec. 2015 and posted with his permission.
File(s):
Citation: M.I. Mendelev (2015), "to be published".

Notes: This potential is a modification of the Ackland W potential (<a href="./Download/W-ATVF/W.eam.fs">W.eam.fs</a>). This potential was developed to study the effects of the latent heat and the liquid structure on the SLI free energy.

LAMMPS pair_style eam/fs
Notes: These files were sent by M.I. Mendelev (Ames Laboratory) on 7 Dec. 2015 and posted with his permission.
File(s):
Citation: S.R. Wilson, K.G.S.H. Gunawardana, and M.I. Mendelev (2015), "Solid-liquid interface free energies of pure bcc metals and B2 phases", The Journal of Chemical Physics, 142(13), 134705. DOI: 10.1063/1.4916741.
Abstract: The solid-liquid interface (SLI) free energy was determined from molecular dynamics (MD) simulation for several body centered cubic (bcc) metals and B2 metallic compounds (space group: Pm-3m; prototype: CsCl). In order to include a bcc metal with a low melting temperature in our study, a semi-empirical potential was developed for Na. Two additional synthetic "Na" potentials were also developed to explore the effect of liquid structure and latent heat on the SLI free energy. The obtained MD data were compared with the empirical Turnbull, Laird, and Ewing relations. All three relations are found to predict the general trend observed in the MD data for bcc metals obtained within the present study. However, only the Laird and Ewing relations are able to predict the trend obtained within the sequence of "Na" potentials. The Laird relation provides the best prediction for our MD data and other MD data for bcc metals taken from the literature. Overall, the Laird relation also agrees well with our B2 data but requires a proportionality constant that is substantially different from the bcc case. It also fails to explain a considerable difference between the SLI free energies of some B2 phases which have nearly the same melting temperature. In contrast, this difference is satisfactorily described by the Ewing relation. Moreover, the Ewing relation obtained from the bcc dataset also provides a reasonable description of the B2 data.

Notes: M.I. Mendelev (Ames Laboratory) noted that "these 'Na' potentials were developed using the same fitting procedure as for a realistic Na potential (Na_MendelevM_2014.eam.fs) except the fact that the latent heat of melting was purposely increased and the liquid was purposely made less ordered. The potentials were developed to study the effect of the latent heat and liquid structure on the SLI properties of bcc metals." Update 27 Apr. 2015: Changed the reference to update publication status.

LAMMPS pair_style eam/fs
Notes: These files were sent by M.I. Mendelev (Ames Laboratory) on 13 Jan. 2015 and posted with his permission.
File(s):
Citation: M.I. Mendelev, M.J. Rahman, J.J. Hoyt, and M. Asta (2010), "Molecular-dynamics study of solid-liquid interface migration in fcc metals", Modelling and Simulation in Materials Science and Engineering, 18(7), 74002. DOI: 10.1088/0965-0393/18/7/074002.
Abstract: In order to establish a link between various structural and kinetic properties of metals and the crystal–melt interfacial mobility, free-solidification molecular-dynamics simulations have been performed for a total of nine embedded atom method interatomic potentials describing pure Al, Cu and Ni. To fully explore the space of materials properties three new potentials have been developed. The new potentials are based on a previous description of Al, but in each case the liquid structure, the melting point and/or the latent heat are varied considerably. The kinetic coefficient, μ, for all systems has been compared with several theoretical predictions. It is found that at temperatures close to the melting point the magnitude of μ correlates well with the value of the diffusion coefficient in the liquid.

LAMMPS pair_style eam/fs (2010--Mendelev-M-I-Rahman-M-J-Hoyt-J-J-Asta-M--fictional-Al--LAMMPS--ipr1)
Notes: These files were sent by M.I. Mendelev (Ames Laboratory) on 29 Mar. 2010 and posted with his permission on 21 Apr. 2010. The reference was later updated when the publication status changed.
File(s):
Date Created: October 5, 2010 | Last updated: October 02, 2018