Density-functional theory study of the effect of pressure on the elastic properties of CaB6

doi:10.1088/1674-1056/22/7/077101

摘要/Abstract

摘要： Under a high pressure, long believed single-phase material CaB₆ is latterly discovered to have a new phase tI56. Based on the density-functional theory, the pressure effects on the structural and elastic properties of CaB₆ are obtained. The calculated bulk, shear, and Young's moduli of the recently synthesized high pressure phase tI56-CaB₆ are larger than those of the low pressure phase. Moreover, the high pressure phase of CaB₆ has ductile behaviors, and its ductility increases with the increase of pressure. On the contrary, the calculated results indicate that the low pressure phase of CaB₆ is brittle. The calculated Debye temperature indicates that the thermal conductivity of CaB₆ is not very good. Furthermore, based on the Christoffel equation, the slowness surface of the acoustic waves is obtained.

关键词: density-functional theory, elastic properties, pressure effects, acoustic properties

Abstract: Under a high pressure, long believed single-phase material CaB₆ is latterly discovered to have a new phase tI56. Based on the density-functional theory, the pressure effects on the structural and elastic properties of CaB₆ are obtained. The calculated bulk, shear, and Young's moduli of the recently synthesized high pressure phase tI56-CaB₆ are larger than those of the low pressure phase. Moreover, the high pressure phase of CaB₆ has ductile behaviors, and its ductility increases with the increase of pressure. On the contrary, the calculated results indicate that the low pressure phase of CaB₆ is brittle. The calculated Debye temperature indicates that the thermal conductivity of CaB₆ is not very good. Furthermore, based on the Christoffel equation, the slowness surface of the acoustic waves is obtained.

Key words: density-functional theory, elastic properties, pressure effects, acoustic properties

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

62.20.D- (Elasticity) 71.20.Ps (Other inorganic compounds)

韩晗. Density-functional theory study of the effect of pressure on the elastic properties of CaB₆[J]. 中国物理B, 2013, 22(7): 77101-077101.

Han Han (韩晗). Density-functional theory study of the effect of pressure on the elastic properties of CaB₆[J]. Chin. Phys. B, 2013, 22(7): 77101-077101.

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Density-functional theory study of the effect of pressure on the elastic properties of CaB₆

Density-functional theory study of the effect of pressure on the elastic properties of CaB₆

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