Effect of uniaxial tensile strain on binding energy of hydrogen atoms to vacancy-carbon-hydrogen complexes in α-iron

Nuclear Materials and Energy(2022)

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摘要
•The hydrogen binding energy to vacancies under uniaxial tensile strain was calculated.•The binding energy of hydrogen atoms to vacancies decreased with increasing strain.•The binding energy of hydrogen to vacancy-C complexes increased with increasing strain.•The hydrogen retention was estimated under uniaxial tensile strain.
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关键词
Vacancies,Hydrogen,Iron,Tensile strain,Binding energy,Density functional theory
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