Interatomic Potentials Repository
Al
M.I. Mendelev, M.J. Kramer, C.A. Becker, and M. Asta, "Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu," Phil. Mag. 88, 1723-1750 (2008). DOI: 10.1080/14786430802206482.
| Format | File | Notes |
| EAM/FS setfl | Al1.eam.fs | These files were provided by Mikhail Mendelev. |
X.-Y. Liu, F. Ercolessi, and J.B. Adams, "Aluminium interatomic potential from density functional theory calculations with improved stacking fault energy," Modelling Simul. Mater. Sci. Eng. 12, 665-670 (2004). DOI: 10.1088/0965-0393/12/4/007.
| Format | File | Notes |
| EAM | NEWAl.txt | NEWAl.txt was obtained from http://enpub.fulton.asu.edu/cms/potentials/main/main.htm and posted with the permission of J.B. Adams. 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). |
| EAM setfl | Al-LEA.eam.alloy |
R.R. Zope and Y. Mishin, "Interatomic potentials for atomistic simulations of the Ti-Al system," Phys. Rev. B 68, 024102 (2003). DOI: 10.1103/PhysRevB.68.024102.
| Format | File | Notes |
| EAM/alloy setfl | Al03.eam.alloy | This conversion was produced by Chandler Becker on 4 February 2009 from the plt files listed below. 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. |
| EAM table | F(ρ): F_al.plt | These files were provided by Yuri Mishin. |
| ρ(r): fal.plt | ||
| φ(r): pal.plt |
J.B. Sturgeon and B.B. Laird, "Adjusting the melting point of a model system via Gibbs-Duhem integration: Application to a model of aluminum," Phys. Rev. B 62, 14720-14727 (2000).
| Format | File | Notes |
| EAM/FS setfl | MDSL.eam.fs | This file was implemented by Mikhail Mendelev and posted with the approval of Dr. Mendelev and Brian Laird. |
Y. Mishin, D. Farkas, M.J. Mehl, and D.A. Papaconstantopoulos, "Interatomic potentials for monoatomic metals from experimental data and ab initio calculations," Phys. Rev. B 59, 3393 (1999).
| Format | File | Notes |
| EAM/alloy setfl | Al99.eam.alloy | This conversion was produced by Chandler Becker on 30 December 2008 from the plt files listed below. 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. |
| EAM table | F(ρ): F_al.plt | These files were provided by Yuri Mishin. |
| ρ(r): fal.plt | ||
| φ(r): pal_m.plt |
Al-Cu
X.-Y. Liu, C.-L. Liu, and L.J. Borucki, "A new investigation of copper's role in enhancing Al-Cu interconnect electromigration resistance from an atomistic view," Acta Mat. 47, 3227-3231 (1999).
| Format | File | Notes |
| EAM | al-cu-set.txt | 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. |
Al-Fe
M.I. Mendelev, D.J. Srolovitz, G.J. Ackland, and S. Han, "Effect of Fe segregation on the migration of a non-symmetric sigma-5 tilt grain boundary in Al," J. Mater. Res., 20 208-218 (2005). DOI: 10.1557/JMR.2005.0024.
| Format | File | Notes |
| EAM/FS setfl | Al-Fe.eam.fs | These files were provided by Mikhail Mendelev. |
Al-Mg
M.I. Mendelev, M. Asta, M.J. Rahman and J.J. Hoyt, "Development of interatomic potentials appropriate for simulation of solid-liquid interface properties in Al-Mg alloys," Phil. Mag. 89, 3269-3285 (2009).
| Format | File | Notes |
| EAM/FS | Al-Mg.eam.fs | 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. |
X.-Y. Liu and J.B. Adams, "Grain-boundary segregation in Al-10%Mg alloys at hot working tmperatures," Acta Mat. 46, 3467-3476 (1998).
| Format | File | Notes |
| EAM | almg.liu | almg.liu is posted with the permission of J.B. Adams and X.-Y. Liu. |
X.-Y. Liu, P.P. Ohotnicky, J.B. Adams, C. Lane Rohrer, R.W. Hyland, Jr., "Anisotropic surface segregation in Al-Mg alloys," Surf. Sci. 373, 357-370 (1997).
| Format | File | Notes |
| EAM | mg-al-set.txt | 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. To make this file work 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 the EAM/alloy version posted here. |
| EAM/alloy setfl | mg-al-set.eam.alloy |
Al-Ni
G.P. Purja Pun and Y. Mishin, "Development of an interatomic potential for the Ni-Al system," Phil. Mag. 89, 3245 (2009).
| Format | File | Notes |
| EAM/alloy setfl | Mishin-Ni-Al-2009.eam.alloy | This conversion was produced by Chandler Becker on 13 Aug. 2009 from the plt files listed below. This version is compatible with LAMMPS. Validation and usage information can be found here.
The reference will be updated when more information is available. 15 Dec. 2009: Reference was updated from "in press." |
| EAM tabulated functions | Al F(ρ): F_Al.plt | These files were provided by Yuri Mishin. |
| Ni F(ρ): F_Ni.plt | ||
| Al ρ(r): fAl.plt | ||
| Ni ρ(r): fNi.plt | ||
| Al φ(r): pAl.plt | ||
| Ni φ(r): pNi.plt | ||
| Ni-Al φ(r): pNiAl.plt |
Y. Mishin, "Atomistic modeling of the γ and γ'-phases of the Ni-Al system," Acta Mat. 52, 1451 (2004). DOI: 10.1016/j.actamat.2003.11.026.
| Format | File | Notes |
| EAM/alloy setfl | NiAl.eam.alloy | This conversion was produced by Chandler Becker on 7 Jan 2009 from the plt files listed below. This version is compatible with LAMMPS. Validation and usage information can be found here. If you use this setfl file, please include the following citation (in addition to the Mishin reference): C.A. Becker, et al., in preparation (2009). (Reference will be updated as more information is available.) |
| EAM tabluated functions | Al F(ρ): Fal.plt | These files were provided by Yuri Mishin. |
| Ni F(ρ): Fni.plt | ||
| Al ρ(r): fal.plt | ||
| Ni ρ(r): fni.plt | ||
| Al φ(r): pal.plt | ||
| Ni φ(r): pni.plt | ||
| Ni-Al φ(r): pnial.plt |
Y. Mishin, M.J. Mehl and D.A. Papaconstantopoulos, "Embedded-atom potential for B2-NiAl," Phys. Rev. B 65, 224114 (2002). DOI: 10.1103/PhysRevB.224114.
| Format | File | Notes |
| EAM/alloy setfl | NiAl02.eam.alloy | This conversion was produced by Chandler Becker on 14 February 2009 from the plt files listed below. 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. |
| EAM tabulated functions | Al F(ρ): F_al.plt | These files were provided by Yuri Mishin. |
| Ni F(ρ): F_ni.plt | ||
| Al ρ(r): fal.plt | ||
| Ni ρ(r): fni.plt | ||
| Al φ(r): pal.plt | ||
| Ni φ(r): pni.plt | ||
| Ni-Al φ(r): pnial.plt |
Al-Ti
R.R. Zope and Y. Mishin, "Interatomic potentials for atomistic simulations of the Ti-Al system," Phys. Rev. B 68, 024102 (2003).
| Format | File | Notes |
| EAM/alloy setfl | Zope-Ti-Al-2003.eam.alloy | This conversion was produced by Chandler Becker on 26 Sept. 2009 from the plt files listed below. This version is compatible with LAMMPS. Validation and usage information can be found here. |
| EAM table | Al F(ρ): F_al.plt | These files were provided by Yuri Mishin. |
| Ti F(ρ): F_ti.plt | ||
| Al ρ(r): fal.plt | ||
| Ti ρ(r): fti.plt | ||
| Al φ(r): pal.plt | ||
| Ti φ(r): pti.plt | ||
| Ti-Al φ(r): ptial.plt |