Computational studies of physical properties of Nb-Si based alloys
- Middle Tennessee State Univ., Murfreesboro, TN (United States)
The overall goal is to provide physical properties data supplementing experiments for thermodynamic modeling and other simulations such as phase filed simulation for microstructure and continuum simulations for mechanical properties. These predictive computational modeling and simulations may yield insights that can be used to guide materials design, processing, and manufacture. Ultimately, they may lead to usable Nb-Si based alloy which could play an important role in current plight towards greener energy. The main objectives of the proposed projects are: (1) developing a first principles method based supercell approach for calculating thermodynamic and mechanic properties of ordered crystals and disordered lattices including solid solution; (2) application of the supercell approach to Nb-Si base alloy to compute physical properties data that can be used for thermodynamic modeling and other simulations to guide the optimal design of Nb-Si based alloy.
- Research Organization:
- Middle Tennessee State Univ., Murfreesboro, TN (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- FE0003798
- OSTI ID:
- 1337019
- Country of Publication:
- United States
- Language:
- English
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