First principle calculation of the effect of Cr, Ti content on the properties of VMoNbTaWMx (M = Cr, Ti) refractory high entropy alloy
| Autor: | Yongang Zhang, Linjing Qiao, Dongting Wu, Yu Gao, Yong Zou |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
010302 applied physics
Materials science Alloy Thermodynamics 02 engineering and technology engineering.material 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Surfaces Coatings and Films Crystal 0103 physical sciences Atom engineering First principle Density functional theory 0210 nano-technology Anisotropy Valence electron Instrumentation Solid solution |
| Zdroj: | Vacuum. 179:109459 |
| ISSN: | 0042-207X |
| DOI: | 10.1016/j.vacuum.2020.109459 |
| Popis: | The influence of Cr and Ti content on the phase structure, elastic constants, elastic properties and anisotropy of VMoNbTaWMx (M = Cr, Ti) refractory high entropy alloy was studied by the first principle method in this paper. Based on the plane wave pseudo-potential and density functional theory, the structure model of solid solution was established by virtual crystal approximation (VCA). By calculating the atom size difference (δ), valence electron concentration (VEC) and atom distribution (λ), it was indicated that the VMoNbTaWMx (M = Cr, Ti, 0 |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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