Phase Stability in U-6Nb Alloy Doped with Ti from the First Principles Theory
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″...
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| Format: | Article |
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MDPI AG
2020-05-01
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| Series: | Applied Sciences |
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| Online Access: | https://www.mdpi.com/2076-3417/10/10/3417 |
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| author | Alexander Landa Per Söderlind Amanda Wu |
| author_facet | Alexander Landa Per Söderlind Amanda Wu |
| author_sort | Alexander Landa |
| collection | DOAJ |
| description | 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 γ<sup>0</sup> (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. |
| first_indexed | 2024-03-10T19:49:03Z |
| format | Article |
| id | doaj.art-dfbd676e9c9740fbb48496aa259f868b |
| institution | Directory Open Access Journal |
| issn | 2076-3417 |
| language | English |
| last_indexed | 2024-03-10T19:49:03Z |
| publishDate | 2020-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Applied Sciences |
| spelling | doaj.art-dfbd676e9c9740fbb48496aa259f868b2023-11-20T00:33:42ZengMDPI AGApplied Sciences2076-34172020-05-011010341710.3390/app10103417Phase Stability in U-6Nb Alloy Doped with Ti from the First Principles TheoryAlexander Landa0Per Söderlind1Amanda Wu2Lawrence Livermore National Laboratory, Livermore, CA 94551-0808, USALawrence Livermore National Laboratory, Livermore, CA 94551-0808, USALawrence Livermore National Laboratory, Livermore, CA 94551-0808, USAFirst-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 γ<sup>0</sup> (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.https://www.mdpi.com/2076-3417/10/10/3417density-functional theoryuranium-niobium alloysmetastable phasemetallic fuelsthermodynamic modeling |
| spellingShingle | Alexander Landa Per Söderlind Amanda Wu Phase Stability in U-6Nb Alloy Doped with Ti from the First Principles Theory Applied Sciences density-functional theory uranium-niobium alloys metastable phase metallic fuels thermodynamic modeling |
| title | Phase Stability in U-6Nb Alloy Doped with Ti from the First Principles Theory |
| title_full | Phase Stability in U-6Nb Alloy Doped with Ti from the First Principles Theory |
| title_fullStr | Phase Stability in U-6Nb Alloy Doped with Ti from the First Principles Theory |
| title_full_unstemmed | Phase Stability in U-6Nb Alloy Doped with Ti from the First Principles Theory |
| title_short | Phase Stability in U-6Nb Alloy Doped with Ti from the First Principles Theory |
| title_sort | phase stability in u 6nb alloy doped with ti from the first principles theory |
| topic | density-functional theory uranium-niobium alloys metastable phase metallic fuels thermodynamic modeling |
| url | https://www.mdpi.com/2076-3417/10/10/3417 |
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