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

上海大学学报(自然科学版) ›› 2021, Vol. 27 ›› Issue (6): 1065-1073.doi: 10.12066/j.issn.1007-2861.2222

钨基辐照材料纳米氦泡诱导位错成核的分子模拟

黄鑫龙¹^,²^,³, 吕陈扬韬¹^,²^,³, 孙昱瑶¹^,²^,³, 楚海建¹^,²^,³()

1.上海大学力学与工程科学学院, 上海 200444
2.上海大学上海市应用数学和力学研究所, 上海 200072
3.上海大学上海市能源工程力学重点实验室, 上海 200444

收稿日期:2020-04-13 出版日期:2021-12-31 发布日期:2020-06-12
通讯作者: 楚海建 E-mail:hjchu@shu.edu.cn
作者简介:楚海建(1972—), 男, 教授, 博士生导师, 博士, 研究方向为弹性力学、微纳米力学、位错动力学等. E-mail: hjchu@shu.edu.cn
基金资助:
国家自然科学基金资助项目(11872237);上海市自然科学基金资助项目(18ZR1414600);挑战计划 (CAEP) 资助项目

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

HUANG Xinlong¹^,²^,³, Lü Chenyangtao¹^,²^,³, SUN Yuyao¹^,²^,³, CHU Haijian¹^,²^,³()

1. School of Mechanics and Engineering Science, Shanghai University, Shanghai 200444, China
2. Shanghai Institute of Applied Mathematics and Mechanics, Shanghai University, Shanghai 200072, China
3. Shanghai key laboratory of energy engineering mechanics, Shanghai University, Shanghai 200444, China

Received:2020-04-13 Online:2021-12-31 Published:2020-06-12
Contact: CHU Haijian E-mail:hjchu@shu.edu.cn

摘要/Abstract

摘要：

基于分子动力学模拟, 系统研究纳米氦泡的内压、孔径和温度对钨基辐照材料位错成核机理的影响. 首次采用微动弹性带 (nudged elastic band, NEB) 方法对氦泡诱导位错成核的能垒进行分析. 研究发现, 存在一个极限氦/空位比, 当氦/空位比超过该极限值时, 纳米氦泡通过内压驱动位错成核、位错竞争与反应、交滑移等微观机理生成并发射柱型位错环而长大;氦泡诱导位错成核所需的极限内压随温度的升高与氦泡的长大而减小, 氦/空位比的增加可以有效地降低位错成核所需的能垒.

关键词: 辐照氦泡, 极限内压, 位错成核, 能垒, 微动弹性带方法

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

中图分类号:

O369

黄鑫龙, 吕陈扬韬, 孙昱瑶, 楚海建. 钨基辐照材料纳米氦泡诱导位错成核的分子模拟[J]. 上海大学学报(自然科学版), 2021, 27(6): 1065-1073.

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.

图/表 5

参考文献 22

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钨基辐照材料纳米氦泡诱导位错成核的分子模拟

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

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