Formation of icosahedral dusters in rapidly solidified binary amorphous NixZr100-x （x = 15, 33.3, 50, 66.7, 85） is studied by using molecular dynamics simulation methods. A large number of icosahedral dusters with 1...Formation of icosahedral dusters in rapidly solidified binary amorphous NixZr100-x （x = 15, 33.3, 50, 66.7, 85） is studied by using molecular dynamics simulation methods. A large number of icosahedral dusters with 13 atoms （Ih13） were observed in NixZr100-x alloys, and most of them, even those in Zr-rich alloys, are found to be Ni-centred. Studies on the structures of Ni33.3Z66.7 obtained at different cooling rates demonstrate that most of iscosahedral dusters enhanced by decreasing cooling rates are also Ni-centred, The essentials of Ni atoms preferring to be the core of icosahedral clusters are illustrated with the criterion of energy minimization and the equilibrium interatomic distances between different atoms.展开更多
基金Supported by the National Natural Science Foundation of China under Grant Nos 50225103 and 50471001.
文摘Formation of icosahedral dusters in rapidly solidified binary amorphous NixZr100-x （x = 15, 33.3, 50, 66.7, 85） is studied by using molecular dynamics simulation methods. A large number of icosahedral dusters with 13 atoms （Ih13） were observed in NixZr100-x alloys, and most of them, even those in Zr-rich alloys, are found to be Ni-centred. Studies on the structures of Ni33.3Z66.7 obtained at different cooling rates demonstrate that most of iscosahedral dusters enhanced by decreasing cooling rates are also Ni-centred, The essentials of Ni atoms preferring to be the core of icosahedral clusters are illustrated with the criterion of energy minimization and the equilibrium interatomic distances between different atoms.
