First principles studies of superhard BC6N phases with unexpected 1D metallicity
Sign Up to like & getrecommendations! Published in 2018 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2018.02.017
Abstract: Abstract Three novel sp2-sp3 hybridized BC6N phases with a sandwich structure, including a type of orthorhombic BC6N (o-BC6N) and two types of tetragonal BC6N (t-BC6N-1 and t-BC6N-2), are investigated through first principles calculations. The structural… read more here.
Keywords: bc6n phases; bc6n; metallicity; principles studies ... See more keywords
Surperhard monoclinic BC 6 N allotropes: First-principles investigations
Sign Up to like & getrecommendations! Published in 2019 at "Chinese Physics B"
DOI: 10.1088/1674-1056/ab3439
Abstract: Via structural searching methodology and first-principles calculations, we predicted two new BC6N allotropes of Cm-BC6N and Pm-BC6N. The lattice vibrations, elastic properties, ideal strength and theoretical hardness, electronic structure of the predicted BC6N are investigated… read more here.
Keywords: bc6n; first principles; surperhard monoclinic; allotropes first ... See more keywords