Atomistic simulation of Si-Au melt crystallization with novel interatomic potential

[Display omitted] •New interatomic potential is developed for atomistic simulation of Si-Au system.•Main factor limiting crystallization of Si-Au melt is diffusion of Au atoms.•Threshold cooling rate for crystallization significantly depends on the Au content. In this work we studied crystallization...

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Bibliographic Details
Published inComputational materials science Vol. 142; pp. 303 - 311
Main Authors Starikov, S.V., Lopanitsyna, N.Yu, Smirnova, D.E., Makarov, S.V.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.02.2018
Subjects
Amorphous state
Crystallization
Gold
Molecular dynamics
Phase transition
Silicon
Molecular dynamics
Gold
Silicon
Amorphous state
Crystallization
Phase transition
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Summary:[Display omitted] •New interatomic potential is developed for atomistic simulation of Si-Au system.•Main factor limiting crystallization of Si-Au melt is diffusion of Au atoms.•Threshold cooling rate for crystallization significantly depends on the Au content. In this work we studied crystallization of the liquid Si-Au system at rapid cooling. For this purpose we performed atomistic simulation with novel interatomic potential. Results of the simulations showed that crystallization proceeds in different ways for pure silicon and Si-Au melt. For the studied binary system, the main factor limiting crystallization is diffusion of Au atoms in the liquid state. Threshold cooling rate for crystallization significantly depends on the Au content.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2017.09.054