Release Time:2019-03-09  Hits:

Indexed by: Journal Article

Date of Publication: 2010-06-02

Journal: JOURNAL OF PHYSICS-CONDENSED MATTER

Included Journals: PubMed、EI、SCIE

Volume: 22

Issue: 21

Page Number: 215401

ISSN: 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.