Phase Stability in U-6Nb Alloy Doped with Ti from the First Principles Theory
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
First-principles calculations within the density-functional-theory (DFT) approach are conducted in order to explore and explain the effect of small amounts of titanium on phase stability in the U-6Nb alloy. During rapid quenching from high to room temperature, metastable phases α' (orthorhombic), α" (monoclinic), and γ0 (tetragonal) can form, depending on Nb concentration. Important mechanical properties depend on the crystal structure and, therefore, an understanding of the effect of impurities on phase stability is essential. Insights on this issue are obtained from quantum-mechanical DFT calculations. The DFT framework does not rely on any material-specific assumptions and is therefore ideal for an unbiased investigation of the U-Nb system.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA)
- Grant/Contract Number:
- AC52-07NA27344
- OSTI ID:
- 1762877
- Report Number(s):
- LLNL-JRNL-807617; 1013264
- Journal Information:
- Applied Sciences, Vol. 10, Issue 10; ISSN 2076-3417
- Publisher:
- MDPICopyright Statement
- Country of Publication:
- United States
- Language:
- English
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