物理学报Issue(11)：1-9,9.DOI:10.7498/aps.63.118101
Cu45Zr55-xAlx（x=3,7,12）块体非晶合金的第一性原理分子动力学模拟研究
Study of Cu45Zr55-xAlx (x=3, 7, 12) bulk metallic glasses by ab-initio molecular dynamics simulation
摘要
Abstract
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.关键词
块体金属玻璃/原子团簇/成分设计/玻璃形成能力Key words
bulk metallic glass/atomic clusters/composition design/glass forming ability引用本文复制引用
危洪清,龙志林,许福,张平,唐翌..Cu45Zr55-xAlx（x=3,7,12）块体非晶合金的第一性原理分子动力学模拟研究[J].物理学报,2014,(11):1-9,9.基金项目
湖南省研究生科研创新项目(批准号：CX2011B267)、国家自然科学基金(批准号:51071134,21376199)、湖南省科技厅计划项目(批准号:2012WK2008)和湖南省自然科学基金(批准号:12JJ2024,14JJ3078)资助的课题.@@@@Project supported by the Hunan Provincial Innovation Foundation For Postgraduate, China (Grant No. CX2011B267), the National Natural Science Foundation of China (Grant Nos.51071134,21376199), the Planned Science and Technology Project of Hunan Province, China(Grant No.2012WK2008), and the Provincial Natural Science Foundation of Hunan, China (Grant No.12JJ2024,14JJ3078) （批准号：CX2011B267）
