PKA direction on the primary radiation damage of tungsten by molecular dynamics simulations

Molecular dynamics simulations were used to explore the impact of the direction of primary knock-on atom (200 keV) on the primary radiation damage in tungsten at various temperatures. The 〈110〉 PKA direction induces lower radiation damage, evident from the lower number of surviving Frenkel pairs, re...

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Vydané v:Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms Ročník 570; s. 165910
Hlavní autori: Zhu, Fei, Tao, Junjie, Pei, Yaowu, Wu, Ziyi, Xiao, Tengyue, Song, Ligang, Wang, Dong, Ma, Xianfeng
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: Elsevier B.V 01.01.2026
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ISSN:0168-583X
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Abstract Molecular dynamics simulations were used to explore the impact of the direction of primary knock-on atom (200 keV) on the primary radiation damage in tungsten at various temperatures. The 〈110〉 PKA direction induces lower radiation damage, evident from the lower number of surviving Frenkel pairs, reduced interstitial/vacancy clustering fractions, lesser defects in large-sized clusters, and shorter dislocation lengths. The reduced damage in the 〈110〉 direction is attributed to its elevated probability of sub-cascades formation. The formation processes and mechanisms of different types of dislocations have been discussed. Mixed interstitial loops exhibit two distinct 〈100〉 fragment formation pathways. This study reveals three formation mechanisms for 〈100〉 interstitial loops: migrating 1/2〈111〉 loop interactions (primary), punch-out mechanism (secondary), and 1/2〈111〉→〈100〉 transformation through shear loop nucleation/propagation (tertiary). The 〈100〉 vacancy dislocations arise from the collapse of vacancy cluster. These findings provide critical insights into anisotropic radiation damage behavior and defect evolution mechanisms in tungsten.
AbstractList Molecular dynamics simulations were used to explore the impact of the direction of primary knock-on atom (200 keV) on the primary radiation damage in tungsten at various temperatures. The 〈110〉 PKA direction induces lower radiation damage, evident from the lower number of surviving Frenkel pairs, reduced interstitial/vacancy clustering fractions, lesser defects in large-sized clusters, and shorter dislocation lengths. The reduced damage in the 〈110〉 direction is attributed to its elevated probability of sub-cascades formation. The formation processes and mechanisms of different types of dislocations have been discussed. Mixed interstitial loops exhibit two distinct 〈100〉 fragment formation pathways. This study reveals three formation mechanisms for 〈100〉 interstitial loops: migrating 1/2〈111〉 loop interactions (primary), punch-out mechanism (secondary), and 1/2〈111〉→〈100〉 transformation through shear loop nucleation/propagation (tertiary). The 〈100〉 vacancy dislocations arise from the collapse of vacancy cluster. These findings provide critical insights into anisotropic radiation damage behavior and defect evolution mechanisms in tungsten.
ArticleNumber 165910
Author Pei, Yaowu
Wu, Ziyi
Ma, Xianfeng
Wang, Dong
Song, Ligang
Tao, Junjie
Zhu, Fei
Xiao, Tengyue
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  surname: Ma
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  email: maxf6@mail.sysu.edu.cn
  organization: Sino-French Institute of Nuclear Engineering and Technology, Sun Yat-Sen University, Zhuhai 519082, China
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Keywords PKA direction
Molecular dynamics
Tungsten
Radiation damage
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Snippet Molecular dynamics simulations were used to explore the impact of the direction of primary knock-on atom (200 keV) on the primary radiation damage in tungsten...
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SubjectTerms Molecular dynamics
PKA direction
Radiation damage
Tungsten
Title PKA direction on the primary radiation damage of tungsten by molecular dynamics simulations
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