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

doi:10.1088/1674-1056/22/9/096102

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.

Keywords: molecular dynamics twin boundaries vacancy clusters gold

Received: 05 October 2012
Revised: 02 April 2013
Accepted manuscript online:

PACS:	61.72.Bb	(Theories and models of crystal defects)
	61.72.Mm	(Grain and twin boundaries)
	61.43.Bn	(Structural modeling: serial-addition models, computer simulation)
	61.72.Ji

Corresponding Authors: Zulfiqar Ali Shah
E-mail: sikandariub@yahoo.com

Cite this article:

Fayyaz Hussain, Sardar Sik,ar Hayat, Zulfiqar Ali Shah, Najmul Hassan, Shaikh Aftab Ahmad Interaction of point defects with twin boundaries in Au：A molecular dynamics study 2013 Chin. Phys. B 22 096102

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

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