The electronic structure and bonding of an hydrogen pair near a FCC Fe stacking fault

Influence of Environment, Temperature and Chemical Composition on the Microstructural Deterioration of CrNi Steels during Friction

“…9. Hydrogen can be easily absorbed due to the generation of numerous lattice defects at the worn surface and is known to lower the SFE of the austenite [20,21] by pair formation within the faulted zone [22,23]. An additional decrease of the SFE along with an local increase of stresses [24], i.e.…”

Comparative study of H-atom location, electronic and chemical bonding in ideal and vacancy containing-FCC iron

“…To understand all the interactions we used the concept of density of states (DOS) and crystal orbital overlap population (COOP) curves. The DOS curve is a plot of the number of orbitals per unit volume and per unit Recently we have used the ASED-YAHeMOP methodology for the study of H-Fe interactions in BCC and FCC structures [23,[35][36][37]. We have also compared our ASED results with DFT calculations in Mg-Ni hydrides and multiple H-atoms interactions in Pd dislocations [38,39].…”

Simulation of hydrogen trapping at defects in Pd

“…We used a cluster of 102 Pd atoms to perform our calculations. Recently, we used the same cluster approach to model several defects such as dislocation [23], vacancies [24,25], grain boundaries [26] and stacking faults [27,28], being this representation useful to study local effects during interactions with point and line defects. The same approach was also used successfully by Crespo et al [29] to model H absorption on Pd and Ni.…”