First-principles investigation on the geometries, stabilities and defective properties of fluoride surfaces
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.03.023
Abstract: From first-principles calculations, we perform a systematic study of the stoichiometric surface morphology of NaF, MgF2 and CaF2 and the associated stability, charge transfer and defective properties. Given the geometries of their low index surfaces,… read more here.
Keywords: defective properties; investigation geometries; principles investigation; first principles ... See more keywords
Elastic, mechanical, electronic, and defective properties of Zr–Al–C nanolaminates from first principles
Sign Up to like & getrecommendations! Published in 2018 at "Journal of the American Ceramic Society"
DOI: 10.1111/jace.15252
Abstract: By means of first principles calculations, Zr-Al-C nanolaminates have been studied in the aspects of chemical bonding, elastic properties, mechanical properties, electronic structures, and vacancy stabilities. Although the investigated Zr-Al-C nanolaminates show crystallographic similarities, their… read more here.
Keywords: defective properties; electronic defective; properties nanolaminates; mechanical electronic ... See more keywords