Atomistic simulation of fccben bcc phase transition in single crystal Al under uniform compression |
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| Authors: | Li Li Shao Jian-Li Li Yan-Fang Duan Su-Qing and Liang Jiu-Qing |
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| Institution: | 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;Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;Institute of Theoretical Physics and Department of Physics, Shanxi University, Taiyuan 030006, China |
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| 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 (111) plane and the (111) 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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| Keywords: | molecular dynamics simulations phase transition microstructure |
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