Atomistic Modelling and Simulation (AMS)
Ab-initio study of the interaction of H with substitutional solute atoms in alpha-Fe: trends across the transition-metal series
D. Psiachos, T. Hammerschmidt, R. Drautz.
Computational Materials Science, 65, 235-238, (2012)
The extent of hydrogen embrittlement in steel depends strongly on the H distribution in the microstructure. Alloying elements might serve to detract hydrogen from regions prone to embrittlement and to distribute it within areas where it causes less damage. We present an ab initio study of the interaction of interstitial hydrogen in alpha-iron with substitutional transition-metal atoms as alloying elements. We ﬁnd similar trends for the 3d, 4d, and 5d transition metal elements: the elements in the middle of the transition-metal series repel hydrogen while those on the sides tend to attract hydrogen. The trend is in line with the volume change that the transition-metal solute atom exerts on the iron lattice. The interaction energy decreases rapidly with separation distance with a range of approximately 5 A. We use a simple parametrisation in order to estimate ﬁnite-size effects in the ab initio data.
Keyword(s): iron; hydrogen; defect interaction; density functional theory