CALCULATIONS OF HYDROGEN DIFFUSION IN THETi(0001)–(1 × 1)SURFACE BY FIRST PRINCIPLES

J. X. Guo (), L. Guan, B. Geng, Q. Li, Q. X. Zhao, Y. L. Wang, B. Y. Zhu and B. T. Liu
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J. X. Guo: College of Physics, Science and Technology, Hebei University, Baoding 071002, China
L. Guan: College of Physics, Science and Technology, Hebei University, Baoding 071002, China
B. Geng: College of Physics, Science and Technology, Hebei University, Baoding 071002, China
Q. Li: College of Physics, Science and Technology, Hebei University, Baoding 071002, China
Q. X. Zhao: College of Physics, Science and Technology, Hebei University, Baoding 071002, China
Y. L. Wang: College of Physics, Science and Technology, Hebei University, Baoding 071002, China
B. Y. Zhu: National Laboratory for Superconductivity, Institute of Physics and Center for Condensed Matter Physics, Chinese Academy of Sciences, Beijing 100080, China
B. T. Liu: College of Physics, Science and Technology, Hebei University, Baoding 071002, China

Surface Review and Letters (SRL), 2009, vol. 16, issue 06, 905-908

Abstract: Diffusion ofHatom in theTi(0001)outer-layer and inter-layer surface is studied using density functional theory based on generalized gradient approximation (GGA). The energy barriers for the hydrogen atom diffusion in different interstitial sites at the same layers or between adjacent layers are calculated. It is found that the energy barriers ofHatom diffusion in the adjacent interstitial layers are bigger than that in the same interstitial layers. For the diffusion ofHatom between adjacent interstitial layers, the diffusion between tetrahedral sites is easier than that between octahedral sites. While for diffusion ofHatom between the same interstitial layers, the diffusion between tetrahedral sites is easier than that between tetrahedral and octahedral sites. Moreover, it is found that the most possible inside diffusion from hcp site of a hydrogen atom in theTi(0001)outer-layer goes through tetrahedral sites.

Keywords: Density functional theory; diffusion; hydrogen; Ti(0001) (search for similar items in EconPapers)
Date: 2009
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DOI: 10.1142/S0218625X09013463

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