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- Title
Structural, elastic and thermodynamic properties of A15-type compounds V<sub>3</sub>X (X = Ir, Pt and Au) from first-principles calculations.
- Authors
Wang, Mingliang; Chen, Zhe; Chen, Dong; Xia, Cunjuan; Wu, Yi
- Abstract
The structural, elastic and thermodynamic properties of the A15 structure V3Ir, V3Pt and V3Au were studied using first-principles calculations based on the density functional theory (DFT) within generalized gradient approximation (GGA) and local density approximation (LDA) methods. The results have shown that both GGA and LDA methods can process the structural optimization in good agreement with the available experimental parameters in the compounds. Furthermore, the elastic properties and Debye temperatures estimated by LDA method are typically larger than the GGA methods. However, the GGA methods can make better prediction with the experimental values of Debye temperature in V3Ir, V3Pt and V3Au, signifying the precision of the calculating work. Based on the E- V data derived from the GGA method, the variations of the Debye temperature, coefficient of thermal expansion and heat capacity under pressure ranging from 0 GPa to 50 GPa and at temperature ranging from 0 K to 1500 K were obtained and analyzed for all compounds using the quasi-harmonic Debye model.
- Subjects
VANADIUM compounds; INTERMETALLIC compounds; THERMAL properties of metals; ELASTIC properties of metals; THERMODYNAMICS; DENSITY functional theory; DEBYE temperatures
- Publication
Modern Physics Letters B, 2016, Vol 30, Issue 35, p-1
- ISSN
0217-9849
- Publication type
Article
- DOI
10.1142/S0217984916504145