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

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.

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Developing a second nearest-neighbor modified embedded atom method interatomic potential for lithium

Modelling and Simulation in Materials Science and Engineering ◽

10.1088/0965-0393/20/1/015014 ◽

2011 ◽

Vol 20 (1) ◽

pp. 015014 ◽

Cited By ~ 30

Author(s):

Zhiwei Cui ◽

Feng Gao ◽

Zhihua Cui ◽

Jianmin Qu

Keyword(s):

Nearest Neighbor ◽

Interatomic Potential ◽

Embedded Atom Method ◽

Embedded Atom ◽

Modified Embedded Atom Method

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Second-nearest-neighbor modified embedded-atom method interatomic potential for Cu-M (M = Co, Mo) binary systems

Computational Materials Science ◽

10.1016/j.commatsci.2020.109627 ◽

2020 ◽

Vol 178 ◽

pp. 109627 ◽

Cited By ~ 2

Author(s):

Jaemin Wang ◽

Sang-Ho Oh ◽

Byeong-Joo Lee

Keyword(s):

Binary Systems ◽

Nearest Neighbor ◽

Interatomic Potential ◽

Embedded Atom Method ◽

Embedded Atom ◽

Modified Embedded Atom Method

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

Metals ◽

10.3390/met8110900 ◽

2018 ◽

Vol 8 (11) ◽

pp. 900 ◽

Cited By ~ 3

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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Modified embedded-atom method interatomic potential for the Fe–Pt alloy system

Journal of Materials Research ◽

10.1557/jmr.2006.0008 ◽

2006 ◽

Vol 21 (1) ◽

pp. 199-208 ◽

Cited By ~ 26

Author(s):

Jaesong Kim ◽

Yangmo Koo ◽

Byeong-Joo Lee

Keyword(s):

Interatomic Potential ◽

Structural Evolution ◽

Alloy System ◽

Lattice Parameter ◽

Experimental Information ◽

Embedded Atom Method ◽

Present Calculation ◽

Embedded Atom ◽

Pt Alloy ◽

Modified Embedded Atom Method

A semi-empirical interatomic potential formalism, the modified embedded atom method (MEAM), has been applied to obtain an interatomic potential for the Fe–Pt alloy system, based on the previously developed potentials for pure Fe and Pt. The potential can describe basic physical properties of the alloys (lattice parameter, bulk modulus, stability of individual phases, and order/disorder transformations), in good agreement with experimental information. The procedure for the determination of potential parameter values and comparisons between the present calculation and experimental data or high level calculation are presented. The applicability of the potential to atomistic studies to investigate structural evolution of Fe50Pt50 alloy thin films during post-annealing is also discussed.

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

Frontiers in Chemistry ◽

10.3389/fchem.2021.773015 ◽

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.

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