Hypermolecular dynamics simulations of monovacancy diffusion

X. M. Duan; D. Y. Sun; X. G. Gong

doi:10.1016/S0927-0256(00)00172-5

Hypermolecular dynamics simulations of monovacancy diffusion

X. M. Duan^*
, D. Y. Sun
, X. G. Gong

^*此作品的通讯作者

CAS - Institute of Solid State Physics

科研成果: 期刊稿件 › 文章 › 同行评审

10 引用（Scopus）

摘要

The validity of hypermolecular dynamics (hyper-MD) to vacancy diffusion is explored. We have obtained the diffusion constants of a monovacancy up to temperatures as low as 300 K for Al bulk and 160 K for the Al(1 0 0) surface with very large boost factors. The obtained diffusion constants and diffusion barriers are in good agreement with available experimental and theoretical data, which suggest that hypermolecular dynamics with a local bias potential is applicable to vacancy diffusion in real systems.

源语言	英语
页（从-至）	151-156
页数	6
期刊	Computational Materials Science
卷	20
期	2
DOI	https://doi.org/10.1016/S0927-0256(00)00172-5
出版状态	已出版 - 2001
已对外发布	是

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title = "Hypermolecular dynamics simulations of monovacancy diffusion",

abstract = "The validity of hypermolecular dynamics (hyper-MD) to vacancy diffusion is explored. We have obtained the diffusion constants of a monovacancy up to temperatures as low as 300 K for Al bulk and 160 K for the Al(1 0 0) surface with very large boost factors. The obtained diffusion constants and diffusion barriers are in good agreement with available experimental and theoretical data, which suggest that hypermolecular dynamics with a local bias potential is applicable to vacancy diffusion in real systems.",

keywords = "Diffusion, Hypermolecular dynamics, Local bias potential",

author = "Duan, \{X. M.\} and Sun, \{D. Y.\} and Gong, \{X. G.\}",

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T1 - Hypermolecular dynamics simulations of monovacancy diffusion

AU - Duan, X. M.

AU - Sun, D. Y.

AU - Gong, X. G.

PY - 2001

Y1 - 2001

N2 - The validity of hypermolecular dynamics (hyper-MD) to vacancy diffusion is explored. We have obtained the diffusion constants of a monovacancy up to temperatures as low as 300 K for Al bulk and 160 K for the Al(1 0 0) surface with very large boost factors. The obtained diffusion constants and diffusion barriers are in good agreement with available experimental and theoretical data, which suggest that hypermolecular dynamics with a local bias potential is applicable to vacancy diffusion in real systems.

AB - The validity of hypermolecular dynamics (hyper-MD) to vacancy diffusion is explored. We have obtained the diffusion constants of a monovacancy up to temperatures as low as 300 K for Al bulk and 160 K for the Al(1 0 0) surface with very large boost factors. The obtained diffusion constants and diffusion barriers are in good agreement with available experimental and theoretical data, which suggest that hypermolecular dynamics with a local bias potential is applicable to vacancy diffusion in real systems.

KW - Diffusion

KW - Hypermolecular dynamics

KW - Local bias potential

UR - https://www.scopus.com/pages/publications/0034914722

U2 - 10.1016/S0927-0256(00)00172-5

DO - 10.1016/S0927-0256(00)00172-5

M3 - 文章

AN - SCOPUS:0034914722

SN - 0927-0256

VL - 20

SP - 151

EP - 156

JO - Computational Materials Science

JF - Computational Materials Science

IS - 2

ER -

Hypermolecular dynamics simulations of monovacancy diffusion

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