Lattice inversion modified embedded atom method for FCC metals
XB Duan and BL He and MM Guo and ZT Liu and YW Wen and B Shan, COMPUTATIONAL MATERIALS SCIENCE, 150, 418-423 (2018).
The lattice inversion modified embedded atom method (LI-MEAM) is an empirical variant of modified embedded atom method (MEAM) by removing many-body screening function and employing lattice inversion method to considerate the contribution to pair interactions and atomic electron densities from further nearest neighbors. LIMEAM, which has been applied to BCC crystal systems in previous works, has been extended to FCC crystal structure. Parameters have been determined for eight FCC metals (Ag, Al, Au, Cu, Ni, Pb, Pd and Pt). The LIMEAM model is fitted to elastic constants, structural energy differences, formation energies of vacancy, surface and stacking fault. Particle swarm optimization is adopted as the strategy to adjust the parameters during the optimization. The determined parameters can reproduce the fitting targets quite well. Additional physical properties of the involved metals are predicted and found reasonable agreement with available experimental data and results calculated by second nearest neighbor MEAM (2NN MEAM).
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