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采用第一原理总能赝势平面波方法计算了I B族过渡金属Cu,Ag和Au不同晶体结构的晶格常数、总能和态密度,并与第一原理投影缀加波方法、CALPHAD方法结果以及实验值进行了对比,发现Cu,Ag和Au的晶格稳定性参数结果为ΔG~(bcc-fcc)>ΔG~(hcp-fcc)>0,与CALPHAD结果完全一致;电子结构的计算结果表明Cu,Ag和Au晶体的s和d态电子向p态转化的数目对结构不敏感,但随着周期的变化有明显的变化.
The lattice constant, total energy density and state density of different crystal structures of transition metals Cu, Ag and Au of IB group were calculated by the first principle of total potential pseudopotential plane wave method. The results were compared with the results of CALPHAD method and experiment The results show that the lattice constants of Cu, Ag and Au are ΔG ~ (bcc-fcc)> ΔG ~ (hcp-fcc)> 0, which is consistent with the results of CALPHAD. The calculation results of electronic structure show that Cu The number of transitions from the s and d states of the Ag and Au crystals to the p-state is insensitive to the structure, but changes significantly with the period.