液态过渡金属Pd和Pt的结构与微观动力学行为

采用反映原子多体相互作用的镶嵌原子模型和有效偶势模型及分子动力学计算机模拟技术,研究了液态过渡金属Pd和Pt在熔点附近的结构与微观动力学行为。计算了Pd和Pt分别在1818和2037K时的双体分布函数、平均平方位移、自扩散系数和速度自相关函数,讨论了多体相互作用对上述各物理量的影响。结果表明,多体相互作用对液态Pd和Pt的局域结构影响较小,但对反映微观动力学行为的平均平方位移、自扩散系数和速度自相关函数的影响较大。 关键词：

STRUCTURES AND MICRODYNAMIC BEHAVIOR OF LIQUID TRANSITION METAL Pd AND Pt

On the basis of the embedded atom model reflecting many body interactions among atoms and the effective pair potential, structures and microdynamic behavior of liquid transition me-tal Pd and Pt have been investigated by means of molecular dynamics simulation with compu-ter. Pair distribution function, mean square displacement, self-diffusion coefficients and nor-malization velocity self-correlation function have been calculated, and the influence of many body interactions on these physical quantities have been discussed. Results show that the inf-luence of many body interactions on the pair distribution function is small, but this influence on mean square displacement, self-diffusive coeffcients and normalization wlocity self-correla-tion function is cons derable.