空位缺陷
分子动力学
晶体缺陷
边界(拓扑)
材料科学
Atom(片上系统)
晶体孪晶
分子物理学
点(几何)
凝聚态物理
化学物理
原子物理学
物理
几何学
量子力学
微观结构
计算机科学
数学
数学分析
嵌入式系统
冶金
作者
Fayyaz Hussain,Sardar Sikandar Hayat,Zulfiqar Ali Shah,Najmul Hassan,Shakeel Ahmad
出处
期刊:Chinese Physics B
[IOP Publishing]
日期:2013-09-01
卷期号:22 (9): 096102-096102
被引量:5
标识
DOI:10.1088/1674-1056/22/9/096102
摘要
The molecular dynamics simulation technique with many-body and semi-empirical potentials (based on the embedded atom method potentials) has been used to calculate the interactions of point defects with (1 1 1), (1 1 3), and (1 2 0) twin boundaries in Au at different temperatures. The interactions of single-, di-, and tri-vacancies (at on- and off-mirror sites) with the twin interfaces at 300 K are calculated. All vacancy clusters are favorable at the on-mirror arrangement near the (1 1 3) twin boundary. Single- and di-vacancies are more favorable at the on-mirror sites near the (1 1 1) twin boundary, while they are favorable at the off-mirror sites near the (1 2 0) twin boundary. Almost all vacancy clusters energetically prefer to lie in planes closest to the interface rather than away from it, except for tri-vacancies near the (1 2 0) interface at the off-mirror site and for 3.3 and 3.4 vacancy clusters at both sites near the (1 1 1) interface, which are favorable away from the interface. The interaction energy is high at high temperatures.
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