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A Procedure of Determining Parameters to Expand Applicability of Modified Embedded Atom Method to Non-bulk Systems

Published online by Cambridge University Press:  26 February 2011

Kento Tokumaru ,
Kunio Takahashi ,
Shigeki Saito  and
Yingchen Yin
Kento Tokumaru
Affiliation:
[email protected], Tokyo Institute of Technology, International Development Engineering, 2-12-1,O-okayama,Meguro-ku, Tokyo, 152-8550, Japan, 81-3-5734-3689
Kunio Takahashi
Affiliation:
[email protected], Tokyo Institute of Technology, International Development Engineering, 2-12-1,O-okayama,Meguro-ku, Tokyo, 152-8550, Japan
Shigeki Saito
Affiliation:
[email protected], Tokyo Institute of Technology, Mechanical and Aerospace Engineering, Tokyo, 152-8550, Japan
Yingchen Yin
Affiliation:
[email protected], Tokyo Institute of Technology, International Development Engineering, 2-12-1,O-okayama,Meguro-ku, Tokyo, 152-8550, Japan
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Abstract

Modified Embedded Atom Method '92 (MEAM92) developed by Baskes is the most popular among researchers using Embedded Atom Method series, because MEAM92 has high reliability for bulk system, and parameters are determined consistently. However, the applicability of this method to non-bulk systems, such as surface, is still uncertain. In such background, in order to expand the applicability to non-bulk systems, Kunio Takahashi has proposed Dimer Reference Modified Embedded Atom Method (DR-MEAM). The objective of this work is to discuss the applicability to non-bulk systems by determining the DR-MEAM parameters fitted to the results of clusters and bulk calculated by MEAM92. It is suggested as one of the effective methods for lining up the candidates of optimized parameters consistently. Additionally, calculated surface properties by determined parameters for Cu suggest the valid values in comparison with the other methods, and the possibility of DR-MEAM for expanding to non-bulk systems.

Keywords

nanoscalesimulationCu
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 978: Symposium GG – Multiscale Modeling of Materials , 2006 , 0978-GG13-06
Copyright
Copyright © Materials Research Society 2007

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