×
Warning! 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.
×
Updated! Potentials that share interactions are now listed as related models.
2009--Kim-Y-M-Kim-N-J-Lee-B-J--Mg-Al
Citation: Y.-M. Kim, N.J. Kim, and B.-J. Lee (2009), "Atomistic Modeling of pure Mg and Mg-Al systems",
Calphad,
33(4), 650-657. DOI:
10.1016/j.calphad.2009.07.004.
Abstract: Interatomic potentials for pure Mg and the Mg-Al binary system have been developed based on the modified embedded-atom method (MEAM) potential formalism. The potentials can describe various fundamental physical properties of pure Mg (bulk, point defect, planar defect and thermal properties) and alloy behaviors (thermodynamic, structural and elastic properties) in reasonable agreement with experimental data or higher-level calculations. The applicability of the potential to atomistic investigations on the deformation behavior of pure Mg and the effect of alloying element Al on it is discussed.
See Computed PropertiesNotes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
Date Created: October 5, 2010 | Last updated: December 14, 2023