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

李莉; 邵建立; 李艳芳; 段素青; 梁九卿

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

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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) plane and the (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.

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《中国物理：英文版》 |2012年第2期|425-430|共6页
作者
李莉; 邵建立; 李艳芳; 段素青; 梁九卿;
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作者单位

Institute of Theoretical Physics and Department of Physics;

Shanxi University;

Taiyuan 030006;

China;

Institute of Applied Physics and Computational Mathematics;

Beijing 100088;

China;

College of Materials Science and Engineering;

Taiyuan University of Technology;

Taiyuan 030024;

China;

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原文格式 PDF
正文语种 chi
中图分类自动机理论;
关键词
原子模拟; 结构相变; 单晶铝; 压缩; 分子动力学模拟; fcc结构; 均匀; BCC相;

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

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