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Indexed by:期刊论文

Date of Publication:2010-06-02

Journal:JOURNAL OF PHYSICS-CONDENSED MATTER

Included Journals:SCIE、EI、PubMed

Volume:22

Issue:21

Page Number:215401

ISSN No.:0953-8984

Abstract:Based on a random solid solution model, first-principles calculations were performed to investigate the structural stabilities and mechanical properties of cubic BCx (1 < x < 63) crystals. Judging by the formation energy, hardness and ductility, a boron concentration between 2.8 x 10(21) and 8.4 x 10(21) cm(-3) (1.56-4.69 at.%) is a compromise choice to balance the structural stabilities and mechanical properties of BCx crystals. The ratio of B-B bonds has an evident effect on the structural stability of the cubic BCx crystals. Controlling the ratio of B-B bonds in the precursor materials might be a practicable route for synthesizing BCx crystals with higher boron concentrations.