Surperhard monoclinic BC 6 N allotropes: First-principles investigations
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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