화학공학소재연구정보센터
Applied Surface Science, Vol.256, No.11, 3409-3412, 2010
Generalized-stacking-fault energy and surface properties for HCP metals: A first-principles study
We present first-principles calculations on the generalized-stacking-fault (GSF) energies and surface properties for several HCP metals on Mg, Be, Ti, Zn, and Zr, employing density functional theory (DFT) within generalized-gradient-approximation (GGA) and spin-polarized GGA (SGGA) using the Vienna ab initio simulation package (VASP). Using a supercell approach, stacking fault energies for the [1 1 (2) over bar 0] and [1 0 (1) over bar 0] slip systems, and surface properties on basal plane (0 0 0 1) have been determined. Our results show that GSF energy is sensitive to the primitive cell volumes and the ratio c/a for HCP metals. A spinpolarized calculations should be considered for transition-metal Ti, Zn, and Zr. The results for Mg from this work are good with ones from the previous ab initio and the experiments. (C) 2009 Elsevier B. V. All rights reserved.