|
|||||
|
|
Structural,mechanical, electronic,and thermodynamic properties of pure tungsten metal under different pressures: A first-principles study |
|
| Authors: | Diyou Jiang Shuying Zhong Wenbo Xiao Desheng Liu Musheng Wu Sanqiu Liu |
| Affiliation: | 1. Key Laboratory of Nondestructive Testing, Ministry of Education, Nanchang Hangkong University, Nanchang, China;2. Department of Physics, Jiangxi Normal University, Nanchang, China Contribution: Conceptualization;3. Key Laboratory of Nondestructive Testing, Ministry of Education, Nanchang Hangkong University, Nanchang, China Contribution: Data curation;4. School of Energy and Machinery Engineering, Jiangxi University of Science and Technology, Nanchang, China;5. Department of Physics, Jiangxi Normal University, Nanchang, China Contribution: Formal analysis;6. Department of Physics, Nanchang University, Nanchang, China Contribution: Funding acquisition, Supervision |
| Abstract: | The structural, mechanical, electronic, and thermodynamic properties of pure W metal under different pressures have been investigated using the first-principles method. Our calculated structural parameters are in good agreement with experimental and previous theoretical results. The obtained elastic constants show that pure W metal is mechanically stable. Elastic properties such as the bulk modulus (B), shear modulus (G), Young's modulus (E), Poisson's ratio (ν), Cauchy pressure (C′), and anisotropy coefficients (A) are calculated by the Voigt-Reuss-Hill method. The results show that the pressure can improve the strength of pure tungsten and has little effect on the ductility. In addition, the total density of states as a function of pressure is analyzed. Thermodynamic properties such as the Debye temperature, phonon dispersion spectrum, free energy, entropy, enthalpy, and heat capacity are also discussed. |
| Keywords: | electronic properties first principles mechanical properties structural properties thermodynamic properties pureW under pressure |