Hierarchical Bridging Between Ab Initio and Atomistic Level Computations: Calibrating the Modified Embedded Atom Method (MEAM) Potential (Part A)

被引:0
作者
M. F. Horstemeyer
J. M. Hughes
N. Sukhija
W. B. Lawrimore
S. Kim
R. Carino
M. I. Baskes
机构
[1] Mississippi State University,Center for Advanced Vehicular Systems
[2] Mississippi State University,Department of Mechanical Engineering
[3] Mississippi State University,Department of Aerospace Engineering
[4] Predictive Design Technologies,undefined
来源
JOM | 2015年 / 67卷
关键词
Density Functional Theory; Embed Atom Method; Integrate Computational Material Engineer; Vacancy Formation Energy; Density Functional Theory Result;
D O I
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中图分类号
学科分类号
摘要
This article provides a sequential calibration methodology for correlating the Modified Embedded Atom Method (MEAM) potential parameters to lower length scale calculation results or experimental data. We developed a graphical interactive MATLAB program called the MEAM Potential Calibration (MPC) tool that provides an interface with the large-scale atomistic/molecular massively parallel simulator. The MPC tool supports a rigorous yet fairly simple calibration methodology for determining the MEAM potential parameters. A pure aluminum system is used as an example to demonstrate the bridging methodology; however, the tool can be used for any material.
引用
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页码:143 / 147
页数:4
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