The equilibrium lattice constants, five independent elastic constants and Debye temperature of HCP structure AlB 2 are investigated by using a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter scheme in the frame of density function
Structural and elastic properties of MgS via first-principle calculations
โ Scribed by Yun-Dong Guo; Ze-Jin Yang; Qing-He Gao; Wei Dai
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 179 KB
- Volume
- 403
- Category
- Article
- ISSN
- 0921-4526
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We employ all-electron full-potential linearized muffin-tin orbital method (FP-LMTO) within the frame of density functional theory (DFT) to calculate the equilibrium lattice parameters, five independent elastic constants and Debye temperature of LiBC. The equilibrium lattice parameters obtained are
The influence of different alloying elements on the lattice parameters and elastic properties of Mg solid solution has been studied using first-principles calculations within the generalized gradient approximation. The solute atoms employed herein are Al, Ba, Ca, Cu, -Ge, K, Li, Ni, Pb, Si, Y and Zn