【摘要】 应用本研究组发展的改进分析型EAM多体势 ,由准谐和近似计算方法具体计算了 8种fcc过渡族金属 (Ag ,Au ,Cu ,Ir ,Ni,Pd ,Pt,Rh)和Al的 [10 0 ],[110 ]和 [111]3个方向的声子谱和晶格摩尔热容 ,并将计算结果与实验结果进行了比较。结果表明 :声子谱在低频率处与实验结果符合得很好 ,在高频率处有偏差 ;计算的晶格摩尔热容与实验结果符合良好。所采用的EAM多体势能较好的反映fcc金属原子间的相互作用。更多还原

【Abstract】 The phonon spectra and lattice molar heat capacity of fcc metals (Ag, Al, Au, Cu, Ir, Ni, Pd, Pt, Rh) were calculated by the analytic embedded atom method (AEAM). The results are in good agreement with the experimental data, which indicates that the present AEAM can reflect the interatomic interaction reasonably for these metals.更多还原