scholarly journals Modified Embedded-Atom Interatomic Potential Parameters of the Ti–Cr Binary and Ti–Cr–N Ternary Systems

2021 ◽  
Vol 9 ◽  
Author(s):  
Shoubing Ding ◽  
Yue Li ◽  
Yiying Luo ◽  
Zhimin Wu ◽  
Xinqiang Wang
Keyword(s):  
Nearest Neighbor ◽  
Interatomic Potential ◽  
Ternary Systems ◽  
First Principles Calculation ◽  
Embedded Atom Method ◽  
The Novel ◽  
Embedded Atom ◽  
Underlying Principle ◽  
Potential Parameters ◽  
Binary And Ternary Systems

The second nearest-neighbor modified embedded-atom method (2NN MEAM) potential parameters of the Ti–Cr binary and Ti–Cr–N ternary systems are optimized in accordance with the 2NN MEAM method. The novel constructed potential parameters can well reproduce the multiple fundamental physical characteristics of binary and ternary systems and reasonably agree with the first-principles calculation or experimental data. Thus, the newly constructed 2NN MEAM potential parameters can be used for atomic simulations to determine the underlying principle of the hardness enhancement of TiN/CrN multilayered coatings.

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.

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.

scholarly journals Atomistic simulations of Ag–Cu–Sn alloys based on a new modified embedded-atom method interatomic potential

2021 ◽  
Author(s):  
Won-Seok Ko ◽  
Jung Soo Lee ◽  
Dong-Hyun Kim
Keyword(s):  
Density Functional ◽  
Binary Systems ◽  
Interatomic Potential ◽  
Atomic Scale ◽  
Atomistic Simulations ◽  
Embedded Atom Method ◽  
Material System ◽  
Embedded Atom ◽  
Modified Embedded Atom Method ◽  
Potential Parameters

AbstractAn interatomic potential for the ternary Ag–Cu–Sn system, an important material system related to the applications of lead-free solders, is developed on the basis of the second nearest-neighbor modified embedded-atom-method formalism. Potential parameters for the ternary and related binary systems are determined based on the recently improved unary description of pure Sn and the present improvements to the unary descriptions of pure Ag and Cu. To ensure the sufficient performance of atomistic simulations in various applications, the optimization of potential parameters is conducted based on the force-matching method that utilizes density functional theory predictions of energies and forces on various atomic configurations. We validate that the developed interatomic potential exhibits sufficient accuracy and transferability to various physical properties of pure metals, intermetallic compounds, solid solutions, and liquid solutions. The proposed interatomic potential can be straightforwardly used in future studies to investigate atomic-scale phenomena in soldering applications. Graphical abstract

scholarly journals An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method

2014 ◽  
Vol 16 (13) ◽  
pp. 6233-6249 ◽  
Author(s):  
S. Nouranian ◽  
M. A. Tschopp ◽  
S. R. Gwaltney ◽  
M. I. Baskes ◽  
M. F. Horstemeyer
Keyword(s):  
Interatomic Potential ◽  
Embedded Atom Method ◽  
Computationally Efficient ◽  
Saturated Hydrocarbons ◽  
Embedded Atom ◽  
Modified Embedded Atom Method

Extension of the computationally efficient modified embedded-atom method to hydrocarbons and polymers.

Modified embedded-atom method interatomic potential for theFe−Cualloy system and cascade simulations on pure Fe andFe−Cualloys

2005 ◽  
Vol 71 (18) ◽  
Author(s):  
Byeong-Joo Lee ◽  
Brian D. Wirth ◽  
Jae-Hyeok Shim ◽  
Junhyun Kwon ◽  
Sang Chul Kwon ◽  
...  
Keyword(s):  
Interatomic Potential ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Modified Embedded Atom Method
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