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论文类型： 期刊论文

发表时间： 2010-11-01

发表刊物： DIAMOND AND RELATED MATERIALS

收录刊物： SCIE、EI、Scopus

卷号： 19

期号： 11

页面范围： 1419-1422

ISSN号： 0925-9635

关键字： BC2N crystal; Random solid solution; DFT; Degree of mixture; Configurational entropy

摘要： Within a random solid solution model based on diamond lattice, the formation energies, lattice constants, and elastic properties of BC2N crystals were calculated using first-principles methods. We found that the degree of BN-C-2 mixture defined by the ratio of bond contents is the key for the lattice parameter, relative stability, and physical properties in the BC2N solid solution. BC2N crystals with the most probable degree of mixture possess larger lattice parameters and less elastic moduli with respect to cubic-BN, and the high formation energy can be compensated by the contribution of configuration entropy under high-temperature conditions. The present model can explain the controversial experimental results on BC2N crystals synthesized under different conditions. (C) 2010 Elsevier B.V. All rights reserved.