Experimental and ab initio molecular dynamics simulation studies of liquid Al60Cu40 alloy

TitleExperimental and ab initio molecular dynamics simulation studies of liquid Al60Cu40 alloy
Publication TypeJournal Article
Year of Publication2009
AuthorsWang SY, Kramer MJ, Xu M, Wu S, Hao SG, Sordelet DJ, Ho KM, Wang CZ
Journal TitlePhysical Review B
Volume79
Pages144205
Date Published04/01
ISBN Number1098-0121
Accession NumberISI:000265943200054
Keywordsab initio calculations, aluminium alloys, bond-orientational order, coefficients, copper alloys, diffraction, diffusio, liquid alloys, liquid structure, liquid theory, metallic glasses, molecular dynamics method, resistivity, scattering, x-ray diffraction
Abstract

X-ray diffraction and ab initio molecular dynamics simulation studies of molten Al60Cu40 have been carried out between 973 and 1323 K. The structures obtained from our simulated atomic models are fully consistent with the experimental results. The local structures of the models analyzed using Honeycutt-Andersen and Voronoi tessellation methods clearly demonstrate that as the temperatures of the liquid is lowered it becomes more ordered. While no one cluster-type dominates the local structure of this liquid, the most prevalent polyhedra in the liquid structure can be described as distorted icosahedra. No obvious correlations between the clusters observed in the liquid and known stable crystalline phases in this system were observed.

URL<Go to ISI>://000265943200054
DOI10.1103/Physrevb.79.144205