Second nearest-neighbor modified embedded atom method potentials for bcc transition metals

2001 ◽  
Vol 64 (18) ◽  
Author(s):  
Byeong-Joo Lee ◽  
M.I. Baskes ◽  
Hanchul Kim ◽  
Yang Koo Cho
Keyword(s):  
Transition Metals ◽  
Nearest Neighbor ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
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.

Development of a modified embedded atom method for bcc transition metals

2003 ◽  
Vol 15 (50) ◽  
pp. 8917-8926 ◽  
Author(s):  
Xiaoying Yuan ◽  
Kunio Takahashi ◽  
Yifang Ouyang ◽  
Tadao Onzawa
Keyword(s):  
Transition Metals ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Modified Embedded Atom Method

Lattice inversion modified embedded atom method for bcc transition metals

2015 ◽  
Vol 98 ◽  
pp. 417-423 ◽  
Author(s):  
Xianbao Duan ◽  
Bing Zhou ◽  
Yanwei Wen ◽  
Rong Chen ◽  
Huamin Zhou ◽  
...  
Keyword(s):  
Transition Metals ◽  
Embedded Atom Method ◽  
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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