Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Aluminum-Copper (Al-Cu) Alloys, Compounds, and MixturesF. Apostol and Y. Mishin, "Interatomic potential for the Al-Cu system," Phys. Rev. B 83, 054116 (2011). DOI: 10.1103/PhysRevB.83.054116
Notes: These files were provided by Yuri Mishin (George Mason University) and posted on 16 Mar. 2011.
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.
Format: ADP tabulated functions
Al F(ρ): Apostol_Mishin_2011_F_Al.plt
Cu F(ρ): Apostol_Mishin_2011_F_Cu.plt
Al ρ(r): Apostol_Mishin_2011_ro_Al.plt
Cu ρ(r): Apostol_Mishin_2011_ro_Cu.plt
Al φ(r): Apostol_Mishin_2011_p_Al.plt
Cu φ(r): Apostol_Mishin_2011_p_Cu.plt
Al-Cu φ(r): Apostol_Mishin_2011_p_AlCu.plt
Al u(r): Apostol_Mishin_2011_d_Al.plt
Cu u(r): Apostol_Mishin_2011_d_Cu.plt
Al-Cu u(r): Apostol_Mishin_2011_d_AlCu.plt
Al w(r): Apostol_Mishin_2011_q_Al.plt
Cu w(r): Apostol_Mishin_2011_q_Cu.plt
Al-Cu w(r): Apostol_Mishin_2011_q_AlCu.plt
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). DOI: 10.1016/S1359-6454(99)00186-X
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.
Aluminum, Silicon, Magnesium, Copper, and Iron (Al, Si, Mg, Cu, and Fe) AlloysB. Jelinek, S. Groh, M. Horstemeyer, J. Houze, S.G. Kim, G.J. Wagner, A. Moitra, and M.I. Baskes, "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys," Phys. Rev. B 85, 245102 (2012). DOI: 10.1103/PhysRevB.85.245102
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 provided in ase-atomistic-potential-tests-rev60.tar.gz"
Format: MEAM parameters
New! Computed Properties: 2012--Jelinek-B--Al-Si-Mg-Cu-Fe
Date created: October 5, 2010 | Last updated: November 13, 2017