Study of Cu45Zr55-xAlx (x=3, 7, 12) bulk metallic glasses by ab-initio molecular dynamics simulation | Zendy

Hongqing Wei | Zendy; Long Zhi-Lin | Zendy; Fu Xu | Zendy; Ping Zhang | Zendy; Yi Tang | Zendy

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Study of Cu45Zr55-xAlx (x=3, 7, 12) bulk metallic glasses by ab-initio molecular dynamics simulation

Author(s) -

Hongqing Wei,

Long Zhi-Lin,

Fu Xu,

Ping Zhang,

Yi Tang

Publication year - 2014

Publication title -

acta physica sinica

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.

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