Ab initio molecular dynamics simulation of binary NiNb bulk metallic glass: validation of the cluster-plus-glue-atom model

Tian, Hua; Liu, Hong; Zhang, Chong; Zhao, Jijun; Dong, Chuang; Wen, Bin
November 2012
Journal of Materials Science;Nov2012, Vol. 47 Issue 21, p7628
Academic Journal
We have performed ab initio molecular dynamics simulation of NiNb alloy at descending temperatures (from 1800 to 300 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 amorphous states, and it becomes dominant in the amorphous states. Moreover, we demonstrated the existence of Ni-centered NiNb icosahedral clusters as the major local structural unit in the NiNb amorphous alloy. This finding agrees well with our previous 'cluster-plus-glue-atom' model for the Ni-Nb bulk metallic glasses. The positions of the first peaks of Ni-Nb pair correlation functions are lower than the sum of the metallic radii of Ni and Nb, suggesting enhanced chemical bonding between Ni and Nb atoms in NiNb alloy. Analysis of electronic structures further revealed that the Nb-to-Ni charge transfer is responsible for the enhanced Ni-Nb bonding.


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