| Kim, Seong-Gon, Horstemeyer, M., Baskes, M.I., Kim, Sungho, Houze, J., Jelinek, B., Moitra, A., & Liyanage, Laalitha. (Sep 2009). Semi-empirical potentials for Molecular Dynamics and their construction procedures. Journal of Engineering Materials and Technology, 131(4), 041210. [Abstract][Document]
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Abstract:
General theory of semi-empirical potential methods including
embedded-atom method (EAM) and modified embedded-atom method
(MEAM) is reviewed. The procedures to construct these
potentials are also reviewed. A multi-objective optimization
(MOO) procedure has been developed to construct MEAM
potentials with minimal manual fit- ting. This procedure has
been applied successfully to develop a new MEAM potential
for magnesium. The MOO procedure is designed to optimally
reproduce multiple tar- get values that consist of important
material properties obtained from experiments and
first-principles calculations based on density-functional
theory (DFT). The optimized target quantities include
elastic constants, cohesive energies, surface energies,
vacancy formation energies, and the forces on atoms in a
variety of structures. The accuracy of the present potential
is assessed by computing several material properties of Mg
in- cluding their thermal properties. We found that the new
MEAM potential shows a significant improvement over
previously published potentials, especially for the atomic
forces and melting temperature calculations. | |
