First-principles study of grain boundary embrittlement in Fe–Ni–S alloy
作者： Hideaki Sawada
DOI: 10.1016/J.COMMATSCI.2011.11.023
关键词: Binding energy 、 Effective diffusion coefficient 、 Materials science 、 Metallurgy 、 Grain boundary diffusion coefficient 、 Thermodynamics 、 Embrittlement 、 Grain boundary strengthening 、 Grain boundary 、 Alloy 、 Volume concentration
摘要: Abstract Grain boundary embrittlement due to grain co-segregation of Ni and S atoms in face-centered cubic iron is examined for the (2 2 ¯ 1)Σ9[1 1 0] by first-principles calculation. The phenomenon whereby addition accelerates reproduced different concentrations at boundary. With low S, cohesive energy reduced addition, while leads a steep reduction binding as separation increases with high S. mechanism related repulsive interaction between induced occupation anti-bonding states atoms.
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