Abstract
It is generally accepted that martensite in steels is more susceptible to hydrogen embrittlement than ferrite. The atomic-scale mechanism underlying this phenomenon, nevertheless, is not fully understood yet. Our first-principles calculations demonstrate hydrogen is more stable in carbon supersaturated martensite than in a-iron, due to the carbon-induced tetragonality in martensite lattice. The trapped hydrogen leads to remarkable decohesion between (110) planes both inside the martensite and along the martensite/ferrite interface, with the former being more significant than the latter. This decohesion can help to understand recent precise observations that in martensite/ferrite dual-phase steel the hydrogen-promoted crack was initiated in the martensite region and that in lath martensite steel it propagated not on lath boundaries but showed cleavage feature along (110) planes at very high hydrogen concentration.