Abstract
The effect and mechanism of solute elements on hydrogen diffusion and hydrogen embrittlement in bcc iron have not been clarified. Hence, it is important to investigate the interactions between hydrogen and solute atoms. First-principles calculations were performed to obtain the interaction energy between the hydrogen and solute atoms in bcc iron, and the calculated interaction energies were then divided into chemical and mechanical effects. The relationship between the interaction energy and lattice volume qualitatively agreed with the previously obtained experimental results. The relationship was quite similar to that between the chemical effect and lattice volume, but different from that between the mechanical effect and lattice volume. Therefore, it was concluded that the stability of the hydrogen atom in bcc iron was due to the chemical effect of the solute atoms in bcc iron.
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