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

Autor:	Ricolindo L. Cariño, J. M. Hughes, W.B. Lawrimore, Nitin Sukhija, Mark F. Horstemeyer, Michael I. Baskes, Seong-Gon Kim
Rok vydání:	2014
Předmět:	Bridging (networking) Computer science Interface (computing) Computation General Engineering Ab initio Computational science Atom (programming language) Computational chemistry Calibration General Materials Science MATLAB computer Massively parallel computer.programming_language
Zdroj:	JOM. 67:143-147
ISSN:	1543-1851 1047-4838
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::734467f98299eb6a3d7f320e93fd0f12 https://doi.org/10.1007/s11837-014-1244-0 Zobrazit plný text záznamu Full text from SpringerLink