The effect of hydrogen on the electronic structure and cohesive properties of iron-based alloys doped by chromium and nickel
| Autor: | A. G. Vakhney, A.N Yaresko, V.N Antonov, V. V. Nemoshkalenko |
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| Rok vydání: | 2001 |
| Předmět: |
Hydrogen
Renewable Energy Sustainability and the Environment Alloy Doping Ab initio Energy Engineering and Power Technology chemistry.chemical_element Thermodynamics Electronic structure engineering.material Condensed Matter Physics Condensed Matter::Materials Science Chromium Nickel Crystallography Fuel Technology Lattice constant chemistry Physics::Atomic and Molecular Clusters engineering |
| Zdroj: | International Journal of Hydrogen Energy. 26:453-456 |
| ISSN: | 0360-3199 |
| DOI: | 10.1016/s0360-3199(00)00088-4 |
| Popis: | Cohesive properties and electronic structures of face-centered (FCC) and hexagonal close-packed (HCP) phases of CrNiFe 2 H x (x=0, 2, 4) alloys have been studied using ab initio linear muffin-tin orbital method (LMTO). The cohesion energy of these crystalline phases has been calculated as a function of the Wigner–Seitz radius. The results of the electronic structure calculations were used to determine relative stability of different structures. The predicted structure and calculated equilibrium lattice constants are in good agreement with the experimental data. The nature of FCC→HCP transformation in CrNiFe2 alloy during hydrogen charging is found to be due to the weakening of interatomic bond. |
| Databáze: | OpenAIRE |
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