Atomistic Simulation of the Interaction Between Point Defects and Twin Boundary
Atomistic Simulation of the Interaction Between Point Defects and Twin Boundary
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DOI：
10.1002/pssb.201800228
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发表时间：
2018-07
期刊：
影响因子：
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通讯作者：
Liang Zhang;Y. Shibuta;Cheng Lu;Xiaoxu Huang
中科院分区：
文献类型：
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作者：
Liang Zhang;Y. Shibuta;Cheng Lu;Xiaoxu Huang
虽然纳米孪晶金属已被证明具有优异的机械性能，但通常预计它们在减轻辐射损伤方面效果较差。然而，最近的原位研究表明，一些纳米孪晶金属表现出前所未有的辐射耐受性，并且观察到孪晶边界响应辐射的意外自愈现象。为了揭示潜在的原子机制，我们进行了长时间的分子动力学模拟，以研究孪晶边界和一些典型的辐射引起的点缺陷（包括空位簇和自填隙原子）之间的动态相互作用。考虑了包含非共格孪晶段或自填隙原子的共格孪晶界的缺陷结构，发现这些结构特征可以有效提高孪晶界作为点缺陷汇的能力。
While nanotwinned metals have been proven to show excellent mechanical properties, they are generally anticipated to be less effective in the alleviation of radiation damage. However, recent in situ studies have indicated that some nanotwinned metals exhibit unprecedented radiation tolerance, and the unexpected self‐healing of twin boundaries in response to radiation was observed. To reveal the underlying atomic mechanisms, we performed long‐time molecular dynamics simulations to study the dynamic interaction between twin boundary and some typical radiation‐induced point defects, including vacancy cluster and self‐interstitial atoms. The defective structures of coherent twin boundary which contains incoherent twin segment or self‐interstitial atoms are considered, and these structure features are found to effectively improve the ability of twin boundary to act as a sink for point defects.