Molecular dynamics simulation studies of structural and dynamical properties of rapidly quenched Al

Journal Article · Wed Jan 01 04:00:00 EST 2014 · Journal of Non-Crystalline Solids

DOI:https://doi.org/10.1016/j.jnoncrysol.2013.05.004· OSTI ID:1134710

Shen, B.; Liu, C. Y.; Jia, Y.; Yue, G. Q.; Ke, F. S.; Zhao, H. B.; Chen, L. Y.; Wang, S. Y.; Wang, C. Z.; Ho, K. M.

The structural and dynamical properties of rapidly quenched Al are studied by molecular dynamics simulations. The pair-correlation function of high temperature liquid Al agrees well with the experimental results. Different cooling rates are applied with high cooling rates leading to glass formation, while low cooling rates leading to crystallization. The local structures are characterized by Honeycutt–Andersen indices and Voronoi tessellation analysis. The results show that for high cooling rates, the local structures of the liquid and glassy Al are predominated by icosahedral clusters, together with considerable amount of face-centered cubic and hexagonal close packed short-range orders. These short-range order results are further confirmed using the recently developed atomic cluster alignment method. Moreover, the atomic cluster alignment clearly shows the crystal nucleation process in supercooled liquid of Al. Finally, the mean square displacement for the liquid is also analyzed, and the corresponding diffusion coefficient as a function of temperature is calculated.

• Research Organization: Ames Laboratory (AMES), Ames, IA (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: AC02-07CH11358
• OSTI ID: 1134710
• Report Number(s): IS-J 8244
• Journal Information: Journal of Non-Crystalline Solids, Journal Name: Journal of Non-Crystalline Solids Vol. 383; ISSN 0022-3093
• Publisher: Elsevier
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al liquid and glass
Local structure order
Molecular dynamics simulation