Open AccessStudy of Cu45Zr55-xAlx (x=3, 7, 12) bulk metallic glasses by ab-initio molecular dynamics simulation
Author(s) -
危洪清,
龙志林,
许福,
张平,
T. J. Yi
Publication year - 2014
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.63.118101
Subject(s) - icosahedral symmetry , amorphous metal , materials science , molecular dynamics , ternary operation , ab initio , amorphous solid , chemical physics , voronoi diagram , quasicrystal , metal , condensed matter physics , crystallography , computational chemistry , physics , chemistry , alloy , metallurgy , quantum mechanics , geometry , mathematics , computer science , programming language
Local structural changes from liquid to amorphous state in three Cu45Zr55-xAlx (x=3, 7, 12) ternary metallic glasses have been investigated by the ab initio molecular dynamics simulation. The atomic structure of the glasses has been analyzed by means of bond-type index method in Honeycutt-Andersen and Voronoi tessellation method. Al-centered icosahedral clusters are identified as the basic local structural units and these Al-centered stable clusters play a key role in the structural heterogeneity and glass-forming ability of the Cu-Zr-Al bulk metallic glasses.