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论文类型： 期刊论文

发表时间： 2011-11-23

发表刊物： JOURNAL OF PHYSICS-CONDENSED MATTER

收录刊物： Scopus、EI、SCIE

卷号： 23

期号： 46

ISSN号： 0953-8984

摘要： At the atomistic level, the physical properties of a material are determined by its structure such as atomic arrangements. Here first-principles calculations were performed to investigate the effect of atomic configuration on the tensile strength and Vickers hardness of cubic-BC2N (c-BC2N) crystals. Depending on the degree of mixture between diamond and c-BN, the tensile strength of c-BC2N crystals can vary drastically from 27 to 77 GPa. The magnitude of the Vickers hardness fluctuations (similar to 10 GPa) is also comparable to the experimental difference (similar to 14 GPa). Thus, atomic-scale characterization of c-BC2N crystal structures may unveil the discrepancy of the measured Vickers hardness in experiments, and uncover the obvious differences of tensile strength described in theoretical calculations.