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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| Published in | Computational materials science Vol. 142; pp. 303 - 311 |
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| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier B.V
01.02.2018
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| Subjects | |
| Online Access | Get full text |
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| Abstract | [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. |
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| AbstractList | [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. |
| Author | Lopanitsyna, N.Yu Starikov, S.V. Makarov, S.V. Smirnova, D.E. |
| Author_xml | – sequence: 1 givenname: S.V. surname: Starikov fullname: Starikov, S.V. email: starikov@ihed.ras.ru organization: Joint Institute for High Temperatures, Russian Academy of Sciences, Moscow 125412, Russia – sequence: 2 givenname: N.Yu surname: Lopanitsyna fullname: Lopanitsyna, N.Yu organization: Joint Institute for High Temperatures, Russian Academy of Sciences, Moscow 125412, Russia – sequence: 3 givenname: D.E. surname: Smirnova fullname: Smirnova, D.E. organization: Joint Institute for High Temperatures, Russian Academy of Sciences, Moscow 125412, Russia – sequence: 4 givenname: S.V. surname: Makarov fullname: Makarov, S.V. organization: Department of Nanophotonics and Metamaterials, ITMO University, St. Petersburg 197101, Russia |
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| Title | Atomistic simulation of Si-Au melt crystallization with novel interatomic potential |
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