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

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

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.

Keywords: molecular dynamics simulations phase transition microstructure

Received: 28 April 2011
Revised: 23 August 2011
Accepted manuscript online:

PACS:	64.70.kd	(Metals and alloys)
	71.15.Pd	(Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)
	61.50.Ks	(Crystallographic aspects of phase transformations; pressure effects)

Fund: Project supported by the Foundations for Development of Science and Technology of China Academy of Engineering Physics (Grant Nos. 2009A0101007 and 2009A0101004).

Corresponding Authors: Duan Su-Qing,duan suqing@iapcm.ac.cn
E-mail: duan suqing@iapcm.ac.cn

Cite this article:

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 2012 Chin. Phys. B 21 026402

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

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