Mechanical and Thermal Properties for Uranium and U–6Nb Alloy from First-Principles Theory
Elasticity, lattice dynamics, and thermal expansion for uranium and U–6Nb alloy (elastic moduli) are calculated from density functional theory that is extended to include orbital polarization (DFT+OP). Introducing 12.5 at.% of niobium, substitutionally, in uranium softens all the c<sub>ii</...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-06-01
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| Series: | Applied Sciences |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2076-3417/11/12/5643 |