First-principles study of hydrogen diffusion mechanism in Cr 2O3

Science China Technological Sciences

Volumn 54, Issue 1, 2011, Pages 88-94

  Chen, Changfeng ^a   Yu, Haobo ^a   Zheng, Shuqi ^a  

^a CHINA UNIVERSITY OF PETROLEUM   (China)

Author keywords

diffusion coefficient; first principle; H atom

Indexed keywords

ACTIVATION ENERGY; ATOMS; CALCULATIONS; CRYSTAL LATTICES; DENSITY FUNCTIONAL THEORY; DIFFUSION; HYDROGEN; LATTICE THEORY; MOLECULAR DYNAMICS;

DENSITY OF STATE; DIFFUSION ACTIVATION ENERGY; FIRST PRINCIPLES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; HYDROGEN DIFFUSION; LATTICE DISTORTIONS; OCTAHEDRAL INTERSTICES;

CHROMIUM COMPOUNDS;

EID: 78651507972     PISSN: 16747321     EISSN: 18691900     Source Type: Journal    
DOI: 10.1007/s11431-010-4112-3     Document Type: Article

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