中国物理B ›› 2013, Vol. 22 ›› Issue (9): 96102-096102.doi: 10.1088/1674-1056/22/9/096102

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Interaction of point defects with twin boundaries in Au：A molecular dynamics study

Fayyaz Hussaina, Sardar Sika b, ar Hayatb, Zulfiqar Ali Shahb, Najmul Hassana   

  1. a Department of Physics, The Islamia University of Bahawalpur, Bahawalpur 63120, Pakistan;
    b Department of Physics, Hazara University, Mansehra 21300, Pakistan
  • 收稿日期:2012-10-05 修回日期:2013-04-02 出版日期:2013-07-26 发布日期:2013-07-26

Interaction of point defects with twin boundaries in Au：A molecular dynamics study

Fayyaz Hussaina, Sardar Sika b, ar Hayatb, Zulfiqar Ali Shahb, Najmul Hassana   

  1. a Department of Physics, The Islamia University of Bahawalpur, Bahawalpur 63120, Pakistan;
    b Department of Physics, Hazara University, Mansehra 21300, Pakistan
  • Received:2012-10-05 Revised:2013-04-02 Online:2013-07-26 Published:2013-07-26
  • Contact: Zulfiqar Ali Shah E-mail:sikandariub@yahoo.com

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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.

关键词: molecular dynamics, twin boundaries, vacancy clusters, gold

Abstract: 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.

Key words: molecular dynamics, twin boundaries, vacancy clusters, gold

中图分类号:  (Theories and models of crystal defects)

  • 61.72.Bb
61.72.Mm (Grain and twin boundaries) 61.43.Bn (Structural modeling: serial-addition models, computer simulation)