Semiempirical atomic potentials for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb based on first and second nearest-neighbor modified embedded atom method

2003 ◽  
Vol 68 (14) ◽  
Author(s):  
Byeong-Joo Lee ◽  
Jae-Hyeok Shim ◽  
M. I. Baskes
Keyword(s):  
Nearest Neighbor ◽  
Embedded Atom Method ◽  
Fcc Metals ◽  
Embedded Atom ◽  
Modified Embedded Atom Method

Modified embedded-atom method potentials for the plasticity and fracture behaviors of unary fcc metals

2021 ◽  
Vol 103 (9) ◽  
Author(s):  
Zachary H. Aitken ◽  
Viacheslav Sorkin ◽  
Zhi Gen Yu ◽  
Shuai Chen ◽  
Zhaoxuan Wu ◽  
...  
Keyword(s):  
Embedded Atom Method ◽  
Fcc Metals ◽  
Embedded Atom ◽  
Fracture Behaviors ◽  
Modified Embedded Atom Method

Modified embedded-atom method calculation for the Ni–W system

2003 ◽  
Vol 18 (8) ◽  
pp. 1863-1867 ◽  
Author(s):  
Jae-Hyeok Shim ◽  
Sung Il Park ◽  
Young Whan Cho ◽  
Byeong-Joo Lee
Keyword(s):  
Nearest Neighbor ◽  
Interatomic Potential ◽  
Experimental Information ◽  
First Principles Calculation ◽  
Embedded Atom Method ◽  
Lattice Constants ◽  
Embedded Atom ◽  
Modified Embedded Atom Method ◽  
Equilibrium Phases ◽  
Semi Empirical

A semi-empirical interatomic potential of the Ni–W system was developed using a modified embedded-atom method (MEAM) formalism including second-nearest-neighbor interactions. The cross potential was determined by fitting physical properties of tetragonal Ni4W available in the literature. The MEAM potential was used to predict phase stabilities, lattice constants, and bulk moduli of nonequilibrium and equilibrium phases in the Ni–W system. The results were in good agreement with experimental information or first-principles calculation.

Lattice inversion modified embedded atom method for FCC metals

2018 ◽  
Vol 150 ◽  
pp. 418-423 ◽  
Author(s):  
Xianbao Duan ◽  
Beiling He ◽  
Mingming Guo ◽  
Zhitian Liu ◽  
Yanwei Wen ◽  
...  
Keyword(s):  
Embedded Atom Method ◽  
Fcc Metals ◽  
Embedded Atom ◽  
Modified Embedded Atom Method

scholarly journals Atomistic Simulations of Pure Tin Based on a New Modified Embedded-Atom Method Interatomic Potential

Metals ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 900 ◽  
Author(s):  
Won-Seok Ko ◽  
Dong-Hyun Kim ◽  
Yong-Jai Kwon ◽  
Min Lee
Keyword(s):  
Density Functional ◽  
Nearest Neighbor ◽  
Interatomic Potential ◽  
Free Energy Calculations ◽  
Embedded Atom Method ◽  
Force Matching ◽  
Embedded Atom ◽  
Β Phase ◽  
Diffusion Phenomena ◽  
Modified Embedded Atom Method

A new interatomic potential for the pure tin (Sn) system is developed on the basis of the second-nearest-neighbor modified embedded-atom-method formalism. The potential parameters were optimized based on the force-matching method utilizing the density functional theory (DFT) database of energies and forces of atomic configurations under various conditions. The developed potential significantly improves the reproducibility of many fundamental physical properties compared to previously reported modified embedded-atom method (MEAM) potentials, especially properties of the β phase that is stable at the ambient condition. Subsequent free energy calculations based on the quasiharmonic approximation and molecular-dynamics simulations verify that the developed potential can be successfully applied to study the allotropic phase transformation between α and β phases and diffusion phenomena of pure tin.

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