紧束缚势和修正的嵌入原子势计算液态Sn双体相关函数差异  

Comparison of the pair correlation functions of liquid Sn calculated by tight-binding potential and modified embedded atomistic method potential

作　　者：丁瑞芳[1] 潘学民[1] 李辉[2] 姚曼[1] 魏广玲[1] 

机构地区：[1]大连理工大学材料科学与工程学院,大连116023 [2]山东大学材料液态结构及其遗传性教育部重点实验室,济南250061

出　　处：《原子与分子物理学报》2011年第2期189-194,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(50704009)

摘　　要：对500个Sn原子分别用两种模型(紧束缚势和修正的嵌入原子势)计算了400℃～1700℃温度范围内纯Sn的双体相关函数g(r).将计算结果与实验数据进行了对比分析,发现两种计算结果都能基本上反映液态Sn的结构及其随温度的变化情况:原子最近邻距离与实验结果相近;随着温度降低,双体相关函数第一峰变得尖锐,第二峰变得明朗.修正的嵌入原子势模型得到的双体相关函数的第一峰右侧有个突起的肩膀,这在实验结果中也被发现,而紧束缚势模型得到的双体分布函数肩膀不明显.The pair correlation functions （PCFs） of liquid Sn was respectively simulated with tight-binding （TB）potential and modified embedded atomistic method（MEAM） potential. For both models,500 atoms were used, and the simulation temperature ranges from 400℃ to 1700℃. The PCFs of both simulations are generally consistent with the experimental results. The atom nearest neighbor distances are similar to experimental results, and with the temperature decreasing, the first peak of pair correlation functions （PCF） become sharp, and the second peaks become apparent. In MEAM model, a distinct shoulder is present between the first and second peaks of PCF, which has ever been found in experimental result. However, the corresponding shoulder is not apparent in the PCF of TB model.

关 键 词：紧束缚势 修正的嵌入原子势 双体相关函数 

分 类 号：O56[理学—原子与分子物理]