金属Zn液态结构变化的研究  

THE STUDY ON THE STRUCTURE OF LIQUID METAL Zn

作　　者：李辉[1] 边秀房[1] 李玉忱[1] 刘洪波[2] 陈魁英[2] 

机构地区：[1]山东工业大学材料学院 [2]中科院金属所

出　　处：《原子与分子物理学报》1998年第4期521-526,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金;山东省自然科学基金

摘　　要：利用ＴＢ模型给出的原子间相互作用势详细计算了不同温度下Ｚｎ的双体分布函数ｇ（ｒ），结果发现随着温度的不断降低，液态金属Ｚｎ的ｇ（ｒ）第一峰变得高而尖，第二峰由弱变强，说明了液态金属Ｚｎ的有序度随温度降低而不断增强；利用键对分析技术统计了液态金属Ｚｎ在不同温度下的键取向序参数、键对数。键取向序参数及键对数随温度的变化，进一步证明了低温液态的有序度高于高温液态，从而充分说明液态金属在不同温度下有不同的结构形式，而不像人们想象得那样杂乱无章。By means of tight binding potential, the pair distributed functions g(r) of liquid Zn at different temperature are calculated. Its very clear that the first peak of g(r) of liquid Zn becomes sharp and the second peak of g(r) is strengthened with the temperature decrease. Its concluded that the ordering degree of liquid Zn is strengthened with the temperature decrease. The pairs number and bond orientational parametres at different temperature are obtained. Its demonstrated that the ordering degree at low temperature is higher than high temperature from the changes of the pairs number and bond orientational parametres at different temperature. The liquid Zn at different temperature has its different structure. It is not random that people think it is random.

关 键 词：紧束缚势 液态金属 键对分析 分子动力学 

分 类 号：TG111.4[金属学及工艺—物理冶金]