Study on C-W interactions by molecular dynamics simulations

Zhongshi Yang; Q. Xu; Junqi Liao; Q. Li; G. H. Lu; G. N. Luo

doi:10.1016/j.nimb.2009.06.040

Study on C-W interactions by molecular dynamics simulations

Zhongshi Yang
, Q. Xu
, Junqi Liao
, Q. Li
, G. H. Lu
, G. N. Luo^*

^*此作品的通讯作者

物理学院

CAS - Institute of Plasma Physics
Tianjin University

科研成果: 期刊稿件 › 文章 › 同行评审

10 引用（Scopus）

摘要

By means of molecular dynamics simulations using bond-order potential (BOP), we have investigated the interactions between carbon (C) atoms and bcc tungsten (W). At finite temperature (T = 300 K) with incident energy of C atoms ranging from 0.5 to 100 eV at normal incidence, the projected range distribution as a function of incident energy and the average depth have been depicted. The properties of vacancy, vacancy migration, interstitial and substitutional C atoms in W have been determined. The most stable configuration for an interstitial C atom in W is in octahedral position and the lattice distortion around the C atom in octahedral interstitial configuration occurs along 〈1 0 0〉 and 〈1 1 0〉 directions. The mutual interaction between a vacancy and near interstitial C atom is also studied.

源语言	英语
页（从-至）	3144-3147
页数	4
期刊	Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
卷	267
期	18
DOI	https://doi.org/10.1016/j.nimb.2009.06.040
出版状态	已出版 - 15 9月 2009

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10.1016/j.nimb.2009.06.040

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@article{71af17be66e449218e9892b6fecf737d,

title = "Study on C-W interactions by molecular dynamics simulations",

abstract = "By means of molecular dynamics simulations using bond-order potential (BOP), we have investigated the interactions between carbon (C) atoms and bcc tungsten (W). At finite temperature (T = 300 K) with incident energy of C atoms ranging from 0.5 to 100 eV at normal incidence, the projected range distribution as a function of incident energy and the average depth have been depicted. The properties of vacancy, vacancy migration, interstitial and substitutional C atoms in W have been determined. The most stable configuration for an interstitial C atom in W is in octahedral position and the lattice distortion around the C atom in octahedral interstitial configuration occurs along 〈1 0 0〉 and 〈1 1 0〉 directions. The mutual interaction between a vacancy and near interstitial C atom is also studied.",

keywords = "Carbon, Molecular dynamics, Point defects, Tungsten",

author = "Zhongshi Yang and Q. Xu and Junqi Liao and Q. Li and Lu, \{G. H.\} and Luo, \{G. N.\}",

year = "2009",

month = sep,

day = "15",

doi = "10.1016/j.nimb.2009.06.040",

language = "英语",

volume = "267",

pages = "3144--3147",

journal = "Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms",

issn = "0168-583X",

publisher = "Elsevier B.V.",

number = "18",

}

TY - JOUR

T1 - Study on C-W interactions by molecular dynamics simulations

AU - Yang, Zhongshi

AU - Xu, Q.

AU - Liao, Junqi

AU - Li, Q.

AU - Lu, G. H.

AU - Luo, G. N.

PY - 2009/9/15

Y1 - 2009/9/15

N2 - By means of molecular dynamics simulations using bond-order potential (BOP), we have investigated the interactions between carbon (C) atoms and bcc tungsten (W). At finite temperature (T = 300 K) with incident energy of C atoms ranging from 0.5 to 100 eV at normal incidence, the projected range distribution as a function of incident energy and the average depth have been depicted. The properties of vacancy, vacancy migration, interstitial and substitutional C atoms in W have been determined. The most stable configuration for an interstitial C atom in W is in octahedral position and the lattice distortion around the C atom in octahedral interstitial configuration occurs along 〈1 0 0〉 and 〈1 1 0〉 directions. The mutual interaction between a vacancy and near interstitial C atom is also studied.

AB - By means of molecular dynamics simulations using bond-order potential (BOP), we have investigated the interactions between carbon (C) atoms and bcc tungsten (W). At finite temperature (T = 300 K) with incident energy of C atoms ranging from 0.5 to 100 eV at normal incidence, the projected range distribution as a function of incident energy and the average depth have been depicted. The properties of vacancy, vacancy migration, interstitial and substitutional C atoms in W have been determined. The most stable configuration for an interstitial C atom in W is in octahedral position and the lattice distortion around the C atom in octahedral interstitial configuration occurs along 〈1 0 0〉 and 〈1 1 0〉 directions. The mutual interaction between a vacancy and near interstitial C atom is also studied.

KW - Carbon

KW - Molecular dynamics

KW - Point defects

KW - Tungsten

UR - https://www.scopus.com/pages/publications/69949148043

U2 - 10.1016/j.nimb.2009.06.040

DO - 10.1016/j.nimb.2009.06.040

M3 - 文章

AN - SCOPUS:69949148043

SN - 0168-583X

VL - 267

SP - 3144

EP - 3147

JO - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms

JF - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms

IS - 18

ER -

Study on C-W interactions by molecular dynamics simulations

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