Open AccessDiffusion of oxygen atom near Zr(0001) surface
Author(s) -
Rui Yao,
Fu-He Wang,
Yichao Zhou
Publication year - 2009
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.58.177
Subject(s) - diffusion , octahedron , materials science , oxygen , atom (system on chip) , density functional theory , interstitial defect , surface diffusion , atomic physics , chemical physics , crystallography , molecular physics , chemistry , thermodynamics , computational chemistry , adsorption , crystal structure , physics , optoelectronics , organic chemistry , doping , computer science , embedded system
Based on the density functional theory calculations the diffusion of oxygen atoms near the Zr0001surface is studied by using the nudged elastic band method. Firstly the active energy of diffusion of oxygen atoms from the surface face-centred cubic SFCC sites into surface hexagonal close-packed sites in Zr0001 surface is calculated. The active energy for the diffusion is 0.77 eV. Secondly the active energy of diffusion of oxygen atoms from the SFCC into octahedral interstitial sites between the second and third layers Octa23 via octahedral interstitial sites between the first and second layers Octa12 is calculated too. There are two energy barriers for oxygen atom to overcome. The active energies are 2.14 and 2.57 eV respectively. As a result the diffusion of oxygen atom above the Zr0001 surface is easier than the diffusion into the subsurface.