Pressure effect on structural, elastic, and thermodynamic properties of tetragonal B{sub 4}C{sub 4}
- Center of Interdisciplinary Studies and Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University, Lanzhou 730000 (China)
- College of Physics and Optoelectronic Technology, Nonlinear Research Institute, Baoji University of Arts and Sciences, Baoji 721016 (China)
The compressibility, elastic anisotropy, and thermodynamic properties of the recently proposed tetragonal B{sub 4}C{sub 4} (t-B{sub 4}C{sub 4}) are investigated under high temperature and high pressure by using of first-principles calculations method. The elastic constants, bulk modulus, shear modulus, Young’s modulus, Vickers hardness, Pugh’s modulus ratio, and Poisson’s ratio for t-B{sub 4}C{sub 4} under various pressures are systematically explored, the obtained results indicate that t-B{sub 4}C{sub 4} is a stiffer material. The elastic anisotropies of t-B{sub 4}C{sub 4} are discussed in detail under pressure from 0 GPa to 100 GPa. The thermodynamic properties of t-B{sub 4}C{sub 4}, such as Debye temperature, heat capacity, and thermal expansion coefficient are investigated by the quasi-harmonic Debye model.
- OSTI ID:
- 22454476
- Journal Information:
- AIP Advances, Vol. 5, Issue 3; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 2158-3226
- Country of Publication:
- United States
- Language:
- English
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