Atomistic simulation of fcc–bcc phase transition in single crystal Al under uniform compression

doi:10.1088/1674-1056/21/2/026402

中国物理B ›› 2012, Vol. 21 ›› Issue (2): 26402-026402.doi: 10.1088/1674-1056/21/2/026402

李莉¹,邵建立²,李艳芳³,段素青²,梁九卿¹

收稿日期:2011-04-28 修回日期:2011-08-23 出版日期:2012-01-30 发布日期:2012-01-30
通讯作者: 段素青,duan suqing@iapcm.ac.cn E-mail:duan suqing@iapcm.ac.cn

Atomistic simulation of fcc–bcc phase transition in single crystal Al under uniform compression

Li Li(李莉)^a), Shao Jian-Li(邵建立)^b), Li Yan-Fang(李艳芳)^c), Duan Su-Qing(段素青)^b)†, and Liang Jiu-Qing(梁九卿)^a)

a. Institute of Theoretical Physics and Department of Physics, Shanxi University, Taiyuan 030006, China;
b. Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;
c. College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China

Received:2011-04-28 Revised:2011-08-23 Online:2012-01-30 Published:2012-01-30
Contact: Duan Su-Qing,duan suqing@iapcm.ac.cn E-mail:duan suqing@iapcm.ac.cn
Supported by:
Project supported by the Foundations for Development of Science and Technology of China Academy of Engineering Physics (Grant Nos. 2009A0101007 and 2009A0101004).

摘要/Abstract

Abstract: By molecular dynamics simulations employing an embedded atom model potential, we investigate the fcc-to-bcc phase transition in single crystal Al, caused by uniform compression. Results show that the fcc structure is unstable when the pressure is over 250 GPa, in reasonable agreement with the calculated value through the density functional theory. The morphology evolution of the structural transition and the corresponding transition mechanism are analysed in detail. The bcc (011) planes are transited from the fcc (11$\bar{1}$) plane and the (1$\bar{1}$1) plane. We suggest that the transition mechanism consists mainly of compression, shear, slid and rotation of the lattice. In addition, our radial distribution function analysis explicitly indicates the phase transition of Al from fcc phase to bcc structure.

Key words: molecular dynamics simulations, phase transition, microstructure

中图分类号: (Metals and alloys)

64.70.kd

71.15.Pd (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations) 61.50.Ks (Crystallographic aspects of phase transformations; pressure effects)

李莉, 邵建立, 李艳芳, 段素青, 梁九卿. [J]. 中国物理B, 2012, 21(2): 26402-026402.

Li Li(李莉), Shao Jian-Li(邵建立), Li Yan-Fang(李艳芳), Duan Su-Qing(段素青), and Liang Jiu-Qing(梁九卿) . Atomistic simulation of fcc–bcc phase transition in single crystal Al under uniform compression[J]. Chin. Phys. B, 2012, 21(2): 26402-026402.

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Atomistic simulation of fcc–bcc phase transition in single crystal Al under uniform compression

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