Advanced Study Group Ab Initio Based Modelling (ABM)
See also for this department: Members Publications
Solution enthalpy of hydrogen in fourth row elements: systematic trends derived from first principles
U. Aydin, L. Ismer, T. Hickel, J. Neugebauer.
Physical Review B, 85, 155144, (2012)
Based on first-principles calculations, we identify a master curve for the solution enthalpy of H in fourth row elements including all 3d transition metals. Assuming nonmagnetic fcc crystal structures, we find two different classes of materials with either the octahedral or the tetrahedral interstitial site being preferred by hydrogen. An interaction radius for H in octahedral site of approximate to 0.7 angstrom (approximate to 0.4 angstrom for H in tetrahedral site) turns out to be a characteristic value for which the chemical interaction energy has an optimum for all studied elements.
Keyword(s): intermetallic compounds; transition-metals; hydrides; embrittlement; solubility; diffusion; pressure; alloys; steels; heats