First-principles study of adsorption and diffusion of oxygen on surfaces of TiN, ZrN and HfN
Sign Up to like & getrecommendations! Published in 2018 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2018.05.052
Abstract: Abstract Using first-principles calculations based on density functional theory, we systematically study the adsorption and diffusion behaviors of single oxygen (O) atom on the (0 0 1) surfaces of TiN, ZrN and HfN nitride coatings. The top… read more here.
Keywords: adsorption; adsorption diffusion; study adsorption; zrn hfn ... See more keywords
Indirect phase transition of refractory nitrides compounds of: TiN, ZrN and HfN crystal structures
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.04.038
Abstract: Abstract The static and dynamical phase stabilities of refractory nitrides based on plane wave calculation in the framework of generalised gradient approximation (GGA) are reported in this work. The calculation reveals that the postulated zinc… read more here.
Keywords: phase; indirect phase; refractory nitrides; phase transition ... See more keywords