Ab-initio molecular dynamics simulation was performed to investigate the local atomic structure of Co55Ta^0B35 alloys. Pair distribution function, coordination number, HA index and Voronoi polyhedra were used to descr...Ab-initio molecular dynamics simulation was performed to investigate the local atomic structure of Co55Ta^0B35 alloys. Pair distribution function, coordination number, HA index and Voronoi polyhedra were used to describe the detailed local structure of this alloy. It was revealed Co7TalB2, Co6TalB2 and CosTa2B4 among the dominant （0 3 6 0）, （0 4 4 0）, （0 1 10 2） and （0 3 6 4） polyhedra were the basic local structure units in CossTal0B3s amorphous alloy. Furthermore, most of the dominant poly- hedra tended to have Ta atoms involved and these polyhedra may have a critical role during glass formation.展开更多
基金supported by the National Natural Science Foundation of China (Grant No. 51101004)the Fundamental Research Funds for the Central Universities
文摘Ab-initio molecular dynamics simulation was performed to investigate the local atomic structure of Co55Ta^0B35 alloys. Pair distribution function, coordination number, HA index and Voronoi polyhedra were used to describe the detailed local structure of this alloy. It was revealed Co7TalB2, Co6TalB2 and CosTa2B4 among the dominant （0 3 6 0）, （0 4 4 0）, （0 1 10 2） and （0 3 6 4） polyhedra were the basic local structure units in CossTal0B3s amorphous alloy. Furthermore, most of the dominant poly- hedra tended to have Ta atoms involved and these polyhedra may have a critical role during glass formation.
