Molecular dynamics study of the interaction between symmetric tilt Σ5(2 1 0) 〈0 0 1〉 grain boundary and radiation-induced point defects in Fe-9Cr alloy

Jiahui Zhang; Wenbo Liu; Piheng Chen; Huan He; Chaohui He; Di Yun

doi:10.1016/j.nimb.2019.05.014

Molecular dynamics study of the interaction between symmetric tilt Σ5(2 1 0) 〈0 0 1〉 grain boundary and radiation-induced point defects in Fe-9Cr alloy

Jiahui Zhang
, Wenbo Liu
, Piheng Chen
, Huan He
, Chaohui He
, Di Yun

School of Energy and Power Engineering

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Abstract

Molecular dynamics (MD) method was conducted to investigate the interaction between symmetric tilt Σ5(2 1 0) 〈0 0 1〉 grain boundary (GB) and irradiation-induced point defects in Fe-9Cr alloy. Effects of the temperatures and distances from primary knock-on atom (PKA) to GB on the maximum number of defects and surviving number of defects were studied based on the calculated results. It is found that the maximum number of defects varied with the distance from GB to the PKA. The results also showed that the maximum number of defects had a positive correlation with temperature, while the surviving number of defects had a negative correlation with temperature. Further study showed that there was a higher recombination rate for the defects in grain interior than that in the vicinity of the GB, and the ratio of Cr atoms in interstitial atoms was slightly higher than that in the matrix.

Original language	English
Pages (from-to)	99-103
Number of pages	5
Journal	Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Volume	451
DOIs	https://doi.org/10.1016/j.nimb.2019.05.014
State	Published - 15 Jul 2019

Keywords

Fe-9Cr alloy
Molecular dynamics
Radiation-induced point defects
Symmetric tilt grain boundary

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10.1016/j.nimb.2019.05.014

Cite this

Zhang, J., Liu, W., Chen, P., He, H., He, C., & Yun, D. (2019). Molecular dynamics study of the interaction between symmetric tilt Σ5(2 1 0) 〈0 0 1〉 grain boundary and radiation-induced point defects in Fe-9Cr alloy. Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, 451, 99-103. https://doi.org/10.1016/j.nimb.2019.05.014

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title = "Molecular dynamics study of the interaction between symmetric tilt Σ5(2 1 0) 〈0 0 1〉 grain boundary and radiation-induced point defects in Fe-9Cr alloy",

abstract = "Molecular dynamics (MD) method was conducted to investigate the interaction between symmetric tilt Σ5(2 1 0) 〈0 0 1〉 grain boundary (GB) and irradiation-induced point defects in Fe-9Cr alloy. Effects of the temperatures and distances from primary knock-on atom (PKA) to GB on the maximum number of defects and surviving number of defects were studied based on the calculated results. It is found that the maximum number of defects varied with the distance from GB to the PKA. The results also showed that the maximum number of defects had a positive correlation with temperature, while the surviving number of defects had a negative correlation with temperature. Further study showed that there was a higher recombination rate for the defects in grain interior than that in the vicinity of the GB, and the ratio of Cr atoms in interstitial atoms was slightly higher than that in the matrix.",

keywords = "Fe-9Cr alloy, Molecular dynamics, Radiation-induced point defects, Symmetric tilt grain boundary",

author = "Jiahui Zhang and Wenbo Liu and Piheng Chen and Huan He and Chaohui He and Di Yun",

note = "Publisher Copyright: {\textcopyright} 2019 Elsevier B.V.",

year = "2019",

month = jul,

day = "15",

doi = "10.1016/j.nimb.2019.05.014",

language = "英语",

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Zhang, J, Liu, W, Chen, P, He, H, He, C & Yun, D 2019, 'Molecular dynamics study of the interaction between symmetric tilt Σ5(2 1 0) 〈0 0 1〉 grain boundary and radiation-induced point defects in Fe-9Cr alloy', Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, vol. 451, pp. 99-103. https://doi.org/10.1016/j.nimb.2019.05.014

Molecular dynamics study of the interaction between symmetric tilt Σ5(2 1 0) 〈0 0 1〉 grain boundary and radiation-induced point defects in Fe-9Cr alloy. / Zhang, Jiahui; Liu, Wenbo; Chen, Piheng et al.
In: Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, Vol. 451, 15.07.2019, p. 99-103.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Molecular dynamics study of the interaction between symmetric tilt Σ5(2 1 0) 〈0 0 1〉 grain boundary and radiation-induced point defects in Fe-9Cr alloy

AU - Zhang, Jiahui

AU - Liu, Wenbo

AU - Chen, Piheng

AU - He, Huan

AU - He, Chaohui

AU - Yun, Di

PY - 2019/7/15

Y1 - 2019/7/15

N2 - Molecular dynamics (MD) method was conducted to investigate the interaction between symmetric tilt Σ5(2 1 0) 〈0 0 1〉 grain boundary (GB) and irradiation-induced point defects in Fe-9Cr alloy. Effects of the temperatures and distances from primary knock-on atom (PKA) to GB on the maximum number of defects and surviving number of defects were studied based on the calculated results. It is found that the maximum number of defects varied with the distance from GB to the PKA. The results also showed that the maximum number of defects had a positive correlation with temperature, while the surviving number of defects had a negative correlation with temperature. Further study showed that there was a higher recombination rate for the defects in grain interior than that in the vicinity of the GB, and the ratio of Cr atoms in interstitial atoms was slightly higher than that in the matrix.

AB - Molecular dynamics (MD) method was conducted to investigate the interaction between symmetric tilt Σ5(2 1 0) 〈0 0 1〉 grain boundary (GB) and irradiation-induced point defects in Fe-9Cr alloy. Effects of the temperatures and distances from primary knock-on atom (PKA) to GB on the maximum number of defects and surviving number of defects were studied based on the calculated results. It is found that the maximum number of defects varied with the distance from GB to the PKA. The results also showed that the maximum number of defects had a positive correlation with temperature, while the surviving number of defects had a negative correlation with temperature. Further study showed that there was a higher recombination rate for the defects in grain interior than that in the vicinity of the GB, and the ratio of Cr atoms in interstitial atoms was slightly higher than that in the matrix.

KW - Fe-9Cr alloy

KW - Molecular dynamics

KW - Radiation-induced point defects

KW - Symmetric tilt grain boundary

UR - https://www.scopus.com/pages/publications/85065731724

U2 - 10.1016/j.nimb.2019.05.014

DO - 10.1016/j.nimb.2019.05.014

M3 - 文章

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SN - 0168-583X

VL - 451

SP - 99

EP - 103

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

ER -

Zhang J, Liu W, Chen P, He H, He C, Yun D. Molecular dynamics study of the interaction between symmetric tilt Σ5(2 1 0) 〈0 0 1〉 grain boundary and radiation-induced point defects in Fe-9Cr alloy. Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms. 2019 Jul 15;451:99-103. doi: 10.1016/j.nimb.2019.05.014

Molecular dynamics study of the interaction between symmetric tilt Σ5(2 1 0) 〈0 0 1〉 grain boundary and radiation-induced point defects in Fe-9Cr alloy

Abstract

Keywords

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Molecular dynamics study of the interaction between symmetric tilt Σ5(2 1 0) 〈0 0 1〉 grain boundary and radiation-induced point defects in Fe-9Cr alloy

Abstract

Keywords

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Molecular dynamics study of the interaction between symmetric tilt Σ5(2 1 0) 〈0 0 1〉 grain boundary and radiation-induced point defects in Fe-9Cr alloy