| 1. |
- Tian, Fu-Yang, et al.
(författare)
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A novel potential : the interlayer potential for the fcc (111) plane family
- 2012
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Ingår i: Journal of Physics. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 24:4, s. 045001-
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Tidskriftsartikel (refereegranskat)abstract
- We propose a novel interlayer potential, which is different from usual interatomic potentials. The interlayer potential represents the interaction between atomic layers in a layered material. Based on the Chen-Mobius inversion method in combination with ab initio calculations, the interlayer interactions are obtained for the face centered cubic (fcc) (111) planes. In order to check the validity of our interlayer potential, we calculate the intrinsic stacking fault energy (gamma(sf)) and the surface energy (gamma(s)) of five metals: Al, Ni, Cu, Ag and Au. The predicted gamma(sf) and gamma(s) values are compared with the theoretical results obtained from direct calculations and also with the available experimental data. Using the interlayer potentials, we also investigate the phonon dispersion and phonon density of state in the fcc (111) plane family of the considered metals.
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| 2. |
- Tian, Fu-Yang, et al.
(författare)
-
Interlayer potentials for fcc (111) planes of Pd-Ag random alloys
- 2012
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Ingår i: Computational materials science. - : Elsevier BV. - 0927-0256 .- 1879-0801. ; 63, s. 20-27
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Tidskriftsartikel (refereegranskat)abstract
- Using ab initio alloy theory in combination with the Chen-Mobius inversion method, we obtain the interaction potentials between layers of the face centered cubic (fcc) (111) plane family for elemental Pd and Ag metals and for Pd0.5Ag0.5 random alloy. Based on the interlayer potentials, we investigate properties related to the fcc (111) planes, such as the stacking fault energy, shear elastic constant, surface energy, surface relaxations, and phonon dispersion along the fcc [111] direction. The results agree well with those obtained by fully self-consistent ab initio calculations and also with the available experimental data, indicating that the properties related to the close-packed planes are well described by the interlayer potentials.
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