Structure and dynamical properties during solidification of liquid aluminum induced by cooling and compression

doi:10.1088/1674-1056/ad39d0

Abstract The structural transformation from a liquid into a crystalline solid is an important subject in condensed matter physics and materials science. In the present study, first-principles molecular dynamics calculations are performed to investigate the structure and properties of aluminum during the solidification which is induced by cooling and compression. In the cooling process and compression process, it is found that the icosahedral short-range order is initially enhanced and then begin to decay, the face-centered cubic short-range order eventually becomes dominant before it transforms into a crystalline solid.

Keywords: first-principles method molecular dynamics short-range order liquid aluminum

Received: 01 February 2024
Revised: 27 March 2024
Accepted manuscript online: 03 April 2024

PACS:	63.20.dk	(First-principles theory)
	31.15.xv	(Molecular dynamics and other numerical methods)
	75.40.-s	(Critical-point effects, specific heats, short-range order)
	61.20.Ja	(Computer simulation of liquid structure)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 51701180) and the Foundation of the State Key Laboratory of Coal Conversion, China (Grant No. J22-23-103).

Corresponding Authors: Yao Wang
E-mail: wangyao@zjut.edu.cn

Cite this article:

Min Wu(吴旻), Yong-Qi Yang(杨永琪), and Yao Wang(王垚) Structure and dynamical properties during solidification of liquid aluminum induced by cooling and compression 2024 Chin. Phys. B 33 076301

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Structure and dynamical properties during solidification of liquid aluminum induced by cooling and compression

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