Mobile effect of hydrogen on intergranular decohesion of iron: first-principles calculations

Abstract

Atomistic mechanisms of hydrogen-induced cracking along a bcc Fe Σ3(111) symmetrical tilt grain boundary (GB) have been studied by first-principles calculations. The mobile and immobile effects of hydrogen on the GB decohesion are analyzed by calculating the dependence of hydrogen segregation energy on the coverage relevant to the repulsive interaction among segregated hydrogen atoms at the GB and on its fracture surfaces, together with generalizing McLean's formula. It was found that the segregation of combined mobile and immobile hydrogen atoms from the bulk and/or GB on the fracture surfaces causes much stronger reduction (70–80%) in the GB cohesive energy. It can occur even at a very low bulk hydrogen content of about 10⁻⁹ atomic fraction during slow cracking. This is in contrast to only 10–20% decohesion induced by immobile hydrogen at much higher hydrogen content during fast cracking. The mobile effect of hydrogen, giving rise to a profound reduction in the GB cohesive energy, is a key factor controlling the mechanism of hydrogen-induced GB cracking.

Keywords:

• first-principles calculations
• intergranular decohesion
• segregation
• iron
• mobile and immobile effect of hydrogen

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Corrigendum

Acknowledgments

We thank E. Akiyama, Y. Kimura, K. Tsuzaki, and T. Suzudo for helpful discussions. The calculations were performed on the supercomputer Fujitsu BX900 system in Japan Atomic Energy Agency (JAEA). This study was carried out as a part of research activities of “Fundamental Studies on Technologies for Steel Materials with Enhanced Strength and Functions” by Consortium of JRCM (The Japan Research and Development Center of Metals). Financial support from NEDO (New Energy and Industrial Technology Development Organization) is gratefully acknowledged.