Ab initio calculations of generalized-stacking-fault energy surfaces and surface energies for FCC metals

作者：Wu Xiao Zhi; Wang Rui^*; Wang Shao Feng; Wei Qun Yi

来源：Applied Surface Science, 2010, 256(21): 6345-6349.

DOI：10.1016/j.apsusc.2010.04.014

• FCC metals
• Generalized-stacking-fault energy (GSFE) surfaces
• Surface energies
• Ab initio calculations

The ab initio calculations have been used to study the generalized-stacking-fault energy (GSFE) surfaces and surface energies for the closed-packed (1 1 1) plane in FCC metals Cu, Ag, Au, Ni, Al, Rh, Ir, Pd, Pt, and Pb. The GSFE curves along < 112 > (1 1 1) direction and < 1 1 0 > (1 1 1) direction, and surface energies have been calculated from first principles. Based on the translational symmetry of the GSFE surfaces, the fitted expressions have been obtained from the Fourier series. Our results of the GSFEs and surface energies agree better with experimental results. The metals Al, Pd, and Pt have low gamma(us)/gamma(I) value, so full dislocation will be observed easily; while Cu, Ag, Au, and Ni have large gamma(us)/gamma(I) value, so it is preferred to create partial dislocation. From the calculations of surface energies, it is confirmed that the VIII column elements Ni, Rh, Ir, Pd, and Pt have higher surface energies than other metals.

• 出版日期2010-8-15
• 单位重庆大学