First-Principles Modeling of Tungsten-Based Alloys for Fusion Power Plant Applications

• DOI: 10.4028/www.scientific.net/kem.465.15
• Publication Date: 2011-01-20T20:16:25Z
• Authors: Duc Nguyen Manh; M. Muzyk; Krzysztof J. Kurz...; Nadine L. Baluc; Michael Rieth; Sergei L. Dudarev
• Keywords: Pseudopotential; Lattice constant

We describe a comprehensive ab initio investigation of phase stability and mechanical properties W-Ta W-V alloys, which are candidate materials for fusion power plant applications. The density functional calculations compare enthalpies mixing alternative ordered atomic structures the corresponding to same chemical composition. Combining data with large-scale lattice Monte-Carlo simulations, we predict several low-energy intermetallic compounds that expected dominate alloy microstructures, hence low-temperature diagrams, both alloys. Using predicted ground-state configurations, investigate short-range order, point defect (vacancy self-interstitial atoms) energies, thermodynamic W alloys as functions their In particular, evaluate anisotropic Young modulus from elastic constant calculations, objective comparing values experimental micro-cantilever measurements. Also, using calculated Poisson ratios binary combine tungsten more than 40 different alloying elements, if improves ductility tungsten-based materials.