Hydrogen Diffusion in BCC-Fe: DFT study of Tensorial Stress Effects and Interactions with Point Defects

Descripción del dataset: Data generated by means of DFT calculations of hydrogen interstitial in the BCC lattice of iron. They include: - Calculated energy landscape of Hydrogen as an interstitial in the absence of other defects or mechanical stress - Calculations of the transition barriers between high-symmetry sites in the BCC-Fe lattice in stress-free configurations - Calculations of the transition barriers between high-symmetry sites in the BCC-Fe lattice when subjected to hydrostatic, uniaxial and shear stress states. - Calculations of the transition barriers between high-symmetry sites in the BCC-Fe lattice in the vicinity of a vacancy - Calculations of the transition barriers between high-symmetry sites in the BCC-Fe lattice for two hydrogen interstitials.