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论文类型： 期刊论文

发表时间： 2010-06-02

发表刊物： JOURNAL OF PHYSICS-CONDENSED MATTER

收录刊物： SCIE、EI、PubMed

卷号： 22

期号： 21

页面范围： 215401

ISSN号： 0953-8984

摘要： 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.