Ab initio Simulation of Dissolution Energy and Bond Energy of Hydrogen with 3sp, 3d, and 4d Impurities in bcc Iron

The fundamental understanding of the localization of H atoms in steel is an important step to describe theoretically the mechanisms of hydrogen embrittlement at the atomic level. The influence of various substitutional impurities (Mg, Al, Si, Sc, Ti, V, Cr, Mn, Co, Ni, Cu, Zn, Y, Zr, Nb, Mo, Pd, and...

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