Investigation on the effect of carbon on clustering of defects in tungsten by first principles calculations
SSRN Electronic Journal(2023)
摘要
Carbon (C) impurity would be inevitably introduced in the process of industrial-scale tungsten production. In this work, by using the first-principles density functional theory, the C atom behaviors in tungsten lattice and the effect of C atom on defects clustering have been studied systematically. Calculation results show that C atom prefers to occupy the octahedral interstitial site of the tungsten lattice, the migration barrier energy of C atom is 1.46 eV along the optimal pathway. Both vacancy cluster and C atom can form stable complex structure according to the attractive interaction, and C atom promotes the nucleation of the vacancy cluster. The growth mechanism shows that vacancy clusters are more likely to grow by combining a cluster rather than a single vacancy, where C atom plays a positive role of promoting vacancy clusters nucleation. In addition, C atom can cause tungsten lattice distortion and lead to the formation of the potential well, which prompts SIA rapidly diffuse toward it and forms a SIA-C complex structure. The calculation results of the nucleation rate indicate that C atom can enlarge the effective radius of the 2SIA cluster, and enhance the nucleation rate of 3SIA cluster. Therefore, we conjecture that the C atom can inhibit the recovery of the Frenkel pair and weaken the self-repair of the tungsten materials under irradiation. These results are meaningful for further understanding the mechanism of the effect of C impurity for the defects evolution of irradiation defects of W-based material.
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关键词
Tungsten,Defects evolution,First-principles calculations,C
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