First-principles phase stability at high temperatures and pressure in Nb90Zr10 alloy

Landa, A.; Soderlind, P.

doi:10.1016/j.jallcom.2016.08.134

Title: First-principles phase stability at high temperatures and pressure in Nb₉₀Zr₁₀ alloy

Journal Article · Thu Aug 18 00:00:00 EDT 2016 · Journal of Alloys and Compounds

DOI:https://doi.org/10.1016/j.jallcom.2016.08.134· OSTI ID:1331454

^[1]; Soderlind, P. ^[1]

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.

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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

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Cited by: 5 works

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transition metals
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Title: First-principles phase stability at high temperatures and pressure in Nb90Zr10 alloy

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Title: First-principles phase stability at high temperatures and pressure in Nb₉₀Zr₁₀ alloy