Molecular dynamics simulations of the primary irradiation damage in Zirconium

Yang, Xin1; Zeng, Xiangguo1; Chen, Liang2; Guo, Yang3; Chen, Huayan1; Wang, Fang4

2018-12

10.1016/j.nimb.2018.09.014

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS   影响因子和分区

0168-583X

1872-9584

Atom-scale numerical calculations were performed to investigate the damage behavior in close-packed hexagonal zirconium (HCP-Zr) by primary irradiation through a molecular dynamics (MD) study. The influences of Primary Knock-on Atom (PKA) energy (E-PKA), the PICA incident direction and the ambient temperature (T) on the cascade collision were studied comprehensively. The results show that the athermal recombination corrected displacements per atom (arc-dpa) model is more accurate in comparison with the Norgett-Robinson-Torrens (NRT) model when predicting the steady vacancy (N-S). It was found that the vacancy peak (N-peak), the peak time (t(penk)), and the steady time (t(s)) increase as E-PKA and T increase. The steady vacancy also increases with the increase of E-PKA. It was also found that N-s increases and subsequently decreases by increasing T, suggesting that there is a suitable temperature to maximize N-s when E-PKA is constant. In addition, it was discovered that the PKA incident direction has little effect on vacancy dynamic history. It was proved that E-PKA can worsen the irradiation damage in crystal Zr, but T can relieve such damage. In addition, the incident direction was found to have an insignificant effect on the damage. This study highlights that the steady vacancy concentration (C) can characterize the material irradiation damage.

HCP-Zr PKA Cascade collision Irradiation damage Vacancy concentration

SCI ; EI

英语

其他

Fundamental Research Funds for the Central Universities[XDJK2018B002]

Instruments & Instrumentation ; Nuclear Science & Technology ; Physics

Instruments & Instrumentation ; Nuclear Science & Technology ; Physics, Atomic, Molecular & Chemical ; Physics, Nuclear

WOS:000452585400015

ELSEVIER SCIENCE BV

20183805824953

Atoms ; Irradiation ; Zirconium

Nonferrous Metals and Alloys excluding Alkali and Alkaline Earth Metals:549.3 ; Physical Chemistry:801.4 ; Atomic and Molecular Physics:931.3

PHYSICS

Web of Science

1.Sichuan Univ, Coll Architecture & Environm, Chengdu 610065, Sichuan, Peoples R China
2.Sci & Technol Reactor Syst Design Lab, Chengdu 610213, Sichuan, Peoples R China
3.Southern Univ Sci & Technol, Dept Mech & Energy Engn, Shenzhen 518055, Peoples R China
4.Southwest Univ, Fac Mat & Energy, Chongqing 400715, Peoples R China

Yang, Xin,Zeng, Xiangguo,Chen, Liang,et al. Molecular dynamics simulations of the primary irradiation damage in Zirconium[J]. NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS,2018,436:92-98.

Yang, Xin,Zeng, Xiangguo,Chen, Liang,Guo, Yang,Chen, Huayan,&Wang, Fang.(2018).Molecular dynamics simulations of the primary irradiation damage in Zirconium.NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS,436,92-98.

Yang, Xin,et al."Molecular dynamics simulations of the primary irradiation damage in Zirconium".NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS 436(2018):92-98.