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Study on MAEAM Multi-Body Potentials with Farther Neighbor Atoms for HCP Metals

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Abstract:

An end processing method of the pair-potential of modified analytical embedded atom method (MAEAM) was suggested for hcp metals with farther neighbor atoms. Through fitting the elastic constants, the cohesive energy and two equilibrium conditions of hcp metal crystals correctly, we changed the pair-potential parameters and the modification term parameters of the multi-body potential. The model calculations fully demonstrate the structure stability and the unrelaxed mono-vacancy properties of six hcp metals: Co, Mg, Re, Ru, Ti and Zr.

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Periodical:

Advanced Materials Research (Volumes 424-425)

Pages:

581-585

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.424-425.581

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Online since:

January 2012

Authors:

Hak Son Jin, An Du

Keywords:

hcp Metals, MAEAM, Structure Stability, Vacancy Diffusion, Vacancy Formation

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© 2012 Trans Tech Publications Ltd. All Rights Reserved

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