中文摘要：

定量表征金属玻璃的原子结构是深入理解和解释金属玻璃独特的物理性能和力学性能的关键。本文通过铜模吸铸法制备了 Zr55 Cu35 Al10大块金属玻璃圆棒状试样，并利用中子衍射获得试样的对分布函数，从而定量地定义了金属玻璃紧键合团簇模型中的紧键合团簇。还通过第一性原理分子动力学模拟对 Zr55 Cu35 Al10大块金属玻璃局域原子结构进行模拟计算，从模拟得到的结构中提取了许多紧键合团簇，并通过团簇尺寸对其定量地表征。

英文摘要：

The quantitative characterization of the atomic structure of bulk metallic glass plays an im-portant role in deeply understanding its individual physical properties and mechanical properties.Some cy-lindrical Zr5 5 Cu3 5 Al1 0 bulk metallic glass specimens were prepared with a suction casting in a copper mold, the pair distribution function （PDF）was obtained by neutron diffraction,and then,the tight bond cluster was defined in the present work.In addition,the local atomic structure of Zr5 5 Cu3 5 Al1 0 bulk metallic glass was simulated by ab initio molecular dynamic （AIMD）.A large number of tight-bond clusters were extrac-ted from the results and simulated in association with the quantitative characterization of sizes,which were abundant in the ideal tight-bond cluster model at present.