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Behavior of hydrogen at Fe/W interface: a first-principle calculation study

ABSTRACT The dissolution behavior of hydrogen (H) at Fe/W interface and the effect of H on the strength of Fe/W interface are investigated by means of first-principle calculation. The dissolution of H atom at Fe/W interface would be easier than in bulk Fe or W due to the low charge density at Fe/W interface caused by the distortion of lattice. Hydrogen atom prefers to stay at Fe side of Fe/W interface due to its lower dissolution energy in Fe lattice at the interface region. However, H atom could be trapped by vacancy at Fe/W interface. In addition, H and vacancy reduce the strength of the interface; however, H atom at the specific site seems to increase the strength of Fe/W interface slightly. Furthermore, the electronic structures of the interface are analyzed to give a physical understanding of the effect of H on Fe/W interface.