Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi{sub 2}
- Department of Physics, Condensed Matter Theory Group, Uppsala University, Box 530, 75121 Uppsala (Sweden)
- Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
A theoretical formalism to calculate the single crystal elastic constants for orthorhombic crystals from first principle calculations is described. This is applied for TiSi{sub 2} and we calculate the elastic constants using a full potential linear muffin-tin orbital method using the local density approximation (LDA) and generalized gradient approximation (GGA). 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. From this the calculated linear bulk moduli are found to be in good agreement with the experiments. The shear modulus, Young{close_quote}s modulus, and Poisson{close_quote}s ratio for ideal polycrystalline TiSi{sub 2} are also calculated and compared with corresponding experimental values. The directional bulk modulus and the Young{close_quote}s modulus for single crystal TiSi{sub 2} are estimated from the elastic constants obtained from LDA as well as GGA calculations and are compared with the experimental results. The shear anisotropic factors and anisotropy in the linear bulk modulus are obtained from the single crystal elastic constants. From the site and angular momentum decomposed density of states combined with a charge density analysis and the elastic anisotropies, the chemical bonding nature between the constituents in TiSi{sub 2} is analyzed. 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. {copyright} {ital 1998 American Institute of Physics.}
- OSTI ID:
- 662172
- Journal Information:
- Journal of Applied Physics, Vol. 84, Issue 9; Other Information: PBD: Nov 1998
- Country of Publication:
- United States
- Language:
- English
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