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论文类型： 期刊论文

发表时间： 2011-06-15

发表刊物： JOURNAL OF APPLIED PHYSICS

收录刊物： SCIE、EI

卷号： 109

期号： 12

ISSN号： 0021-8979

摘要： We have performed ab initio molecular dynamics simulation of Cu64Zr36 alloy at descending temperatures (from 2000 K to 400 K) and discussed the evolution of short-range order with temperature. The pair-correlation functions, coordination numbers, and chemical compositions of the most abundant local clusters have been analyzed. We found that icosahedral short-range order exists in the liquid, undercooled, and glass states, and it becomes dominant in the glass states. Moreover, we demonstrated the existence of Cu-centered Cu8Zr5 icosahedral clusters as the major local structural unit in the Cu64Zr36 amorphous alloy. This finding agrees well with our previous cluster model of Cu-Zr-based BMG as well as experimental evidences from synchrotron x ray and neutron diffraction measurements. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3599882]