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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Vydáno v:Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms Ročník 570; s. 165910
Hlavní autoři: Zhu, Fei, Tao, Junjie, Pei, Yaowu, Wu, Ziyi, Xiao, Tengyue, Song, Ligang, Wang, Dong, Ma, Xianfeng
Médium: Journal Article
Jazyk:angličtina
Vydáno: Elsevier B.V 01.01.2026
Témata:
Molecular dynamics
PKA direction
Radiation damage
Tungsten
PKA direction
Molecular dynamics
Tungsten
Radiation damage
ISSN:0168-583X
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Shrnutí: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.
ISSN:0168-583X
DOI:10.1016/j.nimb.2025.165910