CAJ | 학술논문

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。
정량표정금속파리적원자결구시심입리해화해석금속파리독특적물이성능화역학성능적관건。본문통과동모흡주법제비료 Zr55 Cu35 Al10대괴금속파리원봉상시양，병이용중자연사획득시양적대분포함수，종이정량지정의료금속파리긴건합단족모형중적긴건합단족。환통과제일성원리분자동역학모의대 Zr55 Cu35 Al10대괴금속파리국역원자결구진행모의계산，종모의득도적결구중제취료허다긴건합단족，병통과단족척촌대기정량지표정。
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.