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The elasticity, anisotropy and thermodynamic properties of binary and ternary B–Sc compounds: First-principles calculations by Yue Ma; Xudong Zhang; He Ma; Hui Guo; Feng Wang is a Physics and Astronomy article available to read on EtoBox.
What is The elasticity, anisotropy and thermodynamic properties of binary and ternary B–Sc compounds: First-principles calculations about?
In the past few years, binary and ternary transition metal borides have attracted extensive attentions. Herein, we employed the first-principles calculations method to predict the structural properties, electronic, hardness, elastic and thermodynamic properties of binary and ternary Sc-B and Sc-X-B compounds. The calculated lattice parameters result of Sc-B and Sc-X-B compounds accord well with the available experimental results. The phonon frequencies and formation enthalpies display that all B-Sc type compounds are thermodynamically stable. Based on the criterion of mechanical stability, it can be concluded that Sc-B and Sc-X-B compounds have the mechanical stability. The analysis of band structure and state density displayed the metallic properties. ScB 2 and ScB 12 have the larger Young's modulus and ScB 2 and ScB 12 have the higher hardness. According to Poisson's ratio and the ratio for shear modulus and bulk modulus (G/B), it is proved that all Sc-B and Sc-X-B compounds are the ductile materials. Finally, the Debye temperature of B-Sc type compounds at high temperatures obeys the sequence of ScB
Who reads The elasticity, anisotropy and thermodynamic properties of binary and ternary B–Sc compounds: First-principles calculations?
It is typically read by researchers, students, and practitioners in Physics and Astronomy.
- Author
- Yue Ma; Xudong Zhang; He Ma; Hui Guo; Feng Wang
- Publisher
- Elsevier BV
- Published
- 2022
- Language
- EN
- Field
- Physics and Astronomy (Physical Sciences)