First-principles phase stability at high temperatures and pressure in Nb90Zr10 alloy
Journal Article
·
· Journal of Alloys and Compounds
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
The phase stability of Nb90Zr10 alloy at high temperatures and compression is explored by means of first-principles electronic-structure calculations. Utilizing the self-consistent ab initio lattice dynamics (SCAILD) approach in conjunction with density-functional theory, we show that pressure-induced mechanical instability of the body-centered cubic phase, which results in formation of a rhombohedral phase at around 50 GPa, will prevail significant heating. As a result, the body-centered cubic structure will recover before melting at ~1800 K.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- Grant/Contract Number:
- AC52-07NA27344
- OSTI ID:
- 1331454
- Alternate ID(s):
- OSTI ID: 1397553
- Report Number(s):
- LLNL-JRNL-695533
- Journal Information:
- Journal of Alloys and Compounds, Vol. 690, Issue C; ISSN 0925-8388
- Publisher:
- ElsevierCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Cited by: 5 works
Citation information provided by
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