Open Access

ARTICLE

Ab Initio Molecular-Dynamics Simulation Liquid and Amorphous Al_94-xNi₆La_x (x=3-9) Alloys

Lu Wang^1,2, Cuihhong Yang², Tong Liu³, Hongyan Wu^2,*

1 Jiangsu Key Laboratory for Optoelectronic Detection of Atmosphere and Ocean, Nanjing University of Information Science & Technology, Nanjing, 210044, China.
2 Department of Physics, School of Physics & Optoelectronic Engineering, Nanjing University of Information Science & Technology, Nanjing, 210044, China.
3 School of Physics and Astronomy, Queen Mary University of London, London E1 4NS, UK.

* Corresponding Author: Hongyan Wu. Email: .

Computers, Materials & Continua 2019, 60(2), 757-765. https://doi.org/10.32604/cmc.2019.04499

Abstract

Ab initio molecular-dynamics simulations have been used to investigate the liquid and amorphous Al94-xNi6Lax (x=3-9) alloys. Through calculating the pair distribution functions and partial coordination numbers, the structure and properties of these alloys are researched, which will help the design bulk metallic glass. The concentration of La atoms can affect the short-range order of Al94-xNi6Lax alloys, which is also studied in this calculation result.

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