分子动力学研究难熔金属(V、Nb和Ta)熔点  

Molecular dynamics study of the melting point for refractory metals (Vanadium,Niobium, and Tantalum)

作　　者：阳喜元[1] 吴丹[1] 

机构地区：[1]湖南文理学院物理与电子科学学院,湖南常德415000

出　　处：《湖南文理学院学报（自然科学版）》2008年第3期34-37,52,共5页Journal of Hunan University of Arts and Science(Science and Technology)

基　　金：湖南省教育厅资助科研项目(07C445);湖南文理学院(重点)科研项目(JJZD0703)

摘　　要：根据分析型嵌入原子模型(MAEAM)和分子动力学(MD)方法,在NPT系综条件下从原子尺度上研究难熔金属V、Nb、Ta的内能、结构、密度等物理量随温度变化,并根据各物理量随温度突变得出3种金属晶体熔点分别为(2180±20)K、(2820±20)K、(3280±20)K,所得到的结果与已有实验值吻合.本文根据径向分布函数随温度变化,从微观方面探讨金属熔化过程及其引起它们熔化原因,为进一步研究金属在高温条件下特异性能打下了基础.With molecular dynamics （MD） simulations and a modified analytic embedded atom method （MAEAM） the melting point of some refractory metals （Vanadium, Niobium, and Tantalum） has been investigated by exploring the temperature dependence of the configuration, the density of internal energy, the crystalloid these selected metals on the atomic level in the NPT ensemble. From the varies of these properties with temperature the melting temperature of V, Nb, Ta have been surely deduced to be 2180±20K, 2820±20K,3280±20K, which were reasonable agreement with their corresponding experiment value. Furthermore, on the basis of the radial distribution function, the melting processes of these refract metals have been investigated and the microscopic melting mechanisms have been further explored. The purpose of the above great efforts builds a substantial foundation for the investigations for the particular properties of metals at high temperatures.

关 键 词：难熔金属 熔点 改进分析型嵌入原子模型(MAEAM) 分子动力学(MD) 

分 类 号：TG146.41[一般工业技术—材料科学与工程]