Density Functional Calculations for Disordered Boron Carbide Crystals

Abstract

Density functional calculations are performed for boron carbide of the same composition but with different locations of the carbon incorporated into the structure. It is shown that such crystals differ in their unit cell parameters. The data hypothesis confirm that the discrepancy between the unit cell parameters of boron carbide of the same composition is due to the different places where carbon atoms are incorporated into the structure.