Effects of grain boundaries on the radiation-induced defects evolution in BCC Fe–Cr alloy: A molecular dynamics study

Jiahui Zhang; Huan He; Wenbo Liu; Long Kang; Di Yun; Piheng Chen

doi:10.1016/j.nme.2020.100726

Effects of grain boundaries on the radiation-induced defects evolution in BCC Fe–Cr alloy: A molecular dynamics study

Jiahui Zhang
, Huan He
, Wenbo Liu
, Long Kang
, Di Yun
, Piheng Chen

School of Energy and Power Engineering

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

25 Scopus citations

Abstract

Molecular dynamics (MD) method was conducted on four types of symmetric tilt grain boundaries (GBs) in body-centered cubic (BCC) Fe–9Cr alloy. The formation energy and segregation energy of different types of defects (interstitial and vacancy) was firstly calculated in each system, and the GB energy and width were also calculated. It is found that the Fe interstitials have higher segregation energy than Cr interstitials for all GB systems, which can explain energetic drive of the defect behavior in GB systems. By analyzing the defect production in GB systems and comparing them with those in single crystal, it was found that more interstitials than vacancies disappeared due to the existence of GB. But the influence of GB varies between GB types. The migration of GB was only found in ∑25(430) possibly because of the temperature gradient during the cascade evolution.

Original language	English
Article number	100726
Journal	Nuclear Materials and Energy
Volume	22
DOIs	https://doi.org/10.1016/j.nme.2020.100726
State	Published - Jan 2020

Keywords

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

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10.1016/j.nme.2020.100726

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title = "Effects of grain boundaries on the radiation-induced defects evolution in BCC Fe–Cr alloy: A molecular dynamics study",

abstract = "Molecular dynamics (MD) method was conducted on four types of symmetric tilt grain boundaries (GBs) in body-centered cubic (BCC) Fe–9Cr alloy. The formation energy and segregation energy of different types of defects (interstitial and vacancy) was firstly calculated in each system, and the GB energy and width were also calculated. It is found that the Fe interstitials have higher segregation energy than Cr interstitials for all GB systems, which can explain energetic drive of the defect behavior in GB systems. By analyzing the defect production in GB systems and comparing them with those in single crystal, it was found that more interstitials than vacancies disappeared due to the existence of GB. But the influence of GB varies between GB types. The migration of GB was only found in ∑25(430) possibly because of the temperature gradient during the cascade evolution.",

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

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

note = "Publisher Copyright: {\textcopyright} 2020 The Authors",

year = "2020",

month = jan,

doi = "10.1016/j.nme.2020.100726",

language = "英语",

volume = "22",

journal = "Nuclear Materials and Energy",

issn = "2352-1791",

publisher = "Elsevier Ltd",

}

TY - JOUR

T1 - Effects of grain boundaries on the radiation-induced defects evolution in BCC Fe–Cr alloy

T2 - A molecular dynamics study

AU - Zhang, Jiahui

AU - He, Huan

AU - Liu, Wenbo

AU - Kang, Long

AU - Yun, Di

AU - Chen, Piheng

PY - 2020/1

Y1 - 2020/1

N2 - Molecular dynamics (MD) method was conducted on four types of symmetric tilt grain boundaries (GBs) in body-centered cubic (BCC) Fe–9Cr alloy. The formation energy and segregation energy of different types of defects (interstitial and vacancy) was firstly calculated in each system, and the GB energy and width were also calculated. It is found that the Fe interstitials have higher segregation energy than Cr interstitials for all GB systems, which can explain energetic drive of the defect behavior in GB systems. By analyzing the defect production in GB systems and comparing them with those in single crystal, it was found that more interstitials than vacancies disappeared due to the existence of GB. But the influence of GB varies between GB types. The migration of GB was only found in ∑25(430) possibly because of the temperature gradient during the cascade evolution.

AB - Molecular dynamics (MD) method was conducted on four types of symmetric tilt grain boundaries (GBs) in body-centered cubic (BCC) Fe–9Cr alloy. The formation energy and segregation energy of different types of defects (interstitial and vacancy) was firstly calculated in each system, and the GB energy and width were also calculated. It is found that the Fe interstitials have higher segregation energy than Cr interstitials for all GB systems, which can explain energetic drive of the defect behavior in GB systems. By analyzing the defect production in GB systems and comparing them with those in single crystal, it was found that more interstitials than vacancies disappeared due to the existence of GB. But the influence of GB varies between GB types. The migration of GB was only found in ∑25(430) possibly because of the temperature gradient during the cascade evolution.

KW - Fe–9Cr alloy

KW - Molecular dynamics

KW - Radiation-induced point defects

KW - Symmetric tilt grain boundary

UR - https://www.scopus.com/pages/publications/85078699424

U2 - 10.1016/j.nme.2020.100726

DO - 10.1016/j.nme.2020.100726

M3 - 文章

AN - SCOPUS:85078699424

SN - 2352-1791

VL - 22

JO - Nuclear Materials and Energy

JF - Nuclear Materials and Energy

M1 - 100726

ER -

Effects of grain boundaries on the radiation-induced defects evolution in BCC Fe–Cr alloy: A molecular dynamics study

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Keywords

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