科研之友
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摘要
The equation of state of alpha- and beta-boron have been studied by means of density-functional theory-generalized gradient approximation-projector-augmented wave (ABINIT) calculations up to 300 GPa. No distortion is observed in the alpha phase. Two structures have been considered for the beta phase: the classical beta-105 as well as the recently proposed beta-106 structure. The free-energy differences between these two structures are very small but their evolution under pressure are quite different. The beta-106 structure is in better agreement with experiment by having an insulator/metal transition and a pressure-induced destabilization of the structure that could lead to an amorphization.
- 出版日期2009-6
- 单位中国地震局
