NDLI: Pressure effects on elastic and thermodynamic properties of ZrB$

Content Provider	Springer Nature Link
Author	Fu, Hongzhi Lu, Ying Liu, Wenfang Gao, Tao
Copyright Year	2009
Abstract	A theoretical formalism to calculate the single crystal elastic constants for hexagonal crystals from first principle calculations is described. The calculated values compare favorably with recent experimental results. An expression to calculate the bulk modulus along crystallographic axes of single crystals, using elastic constants, has been derived. The calculated linear bulk moduli are found to be in good agreement with the experiments. The shear modulus, Young’s modulus, and Poisson’s ratio for ideal polycrystalline ZrB$_{2}$ are also calculated and compared with corresponding experimental values. The shear anisotropic factors and anisotropy in the linear bulk modulus are obtained from the single crystal elastic constants. The Debye temperature is calculated from the average elastic wave velocity obtained from shear and bulk modulus as well as the integration of elastic wave velocities in different directions of the single crystal. The calculated elastic properties are found to be in good agreement with experimental values when the generalized gradient approximation is used for the exchange and correlation potential. It is found that the elastic constants and the Debye temperature of ZrB$_{2}$ increase monotonically and the anisotropies weaken with pressure. The thermal properties including the equation of state, linear compressibility, ductility, and the heat capacity at various pressures and temperatures are estimated.
Starting Page	5618
Ending Page	5626
Page Count	9
File Format	PDF
ISSN	00222461
Journal	Journal of Materials Science
Volume Number	44
Issue Number	20
e-ISSN	15734803
Language	English
Publisher	Springer US
Publisher Date	2009-08-15
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Mechanics Crystallography Continuum Mechanics and Mechanics of Materials Polymer Sciences Characterization and Evaluation of Materials Materials Science
Content Type	Text
Resource Type	Article
Subject	Ceramics and Composites Mechanics of Materials Mechanical Engineering Polymers and Plastics

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