钨基辐照材料纳米氦泡诱导位错成核的分子模拟

doi:10.12066/j.issn.1007-2861.2222

Abstract

Abstract:

Based on molecular dynamics simulation, the effects of helium bubble pressure, bubble size, and bubble temperature on the mechanism of dislocation nucleation in irradiated tungsten materials are investigated. The nudged elastic band (NEB) method is applied to analyze the energy barrier of dislocation nucleation induced by a helium bubble for the first time. An ultimate value of the helium/vacancy ratio is determined. When the helium/vacancy ratio exceeds this ultimate value, a nanosized helium bubble is generated and a prismatic dislocation loop is formed and grows, through dislocation nucleation driven by high internal pressure, dislocation competition and reaction, and dislocation cross-slip. The ultimate internal pressure required for dislocation nucleation induced by the helium bubbles decreases with the increase in temperature and the growth of the helium bubbles. Increasing the helium/vacancy ratio can effectively reduce the energy barrier required for dislocation nucleation.

Key words: irradiation-induced helium bubble, ultimate pressure, dislocation nucleation, energy barrier, nudged elastic band (NEB) method

CLC Number:

O369

HUANG Xinlong, Lü Chenyangtao, SUN Yuyao, CHU Haijian. Molecular simulation of dislocation nucleation induced by nanosized helium bubbles in irradiated tungsten materials[J]. Journal of Shanghai University（Natural Science Edition）, 2021, 27(6): 1065-1073.

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Molecular simulation of dislocation nucleation induced by nanosized helium bubbles in irradiated tungsten materials

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