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Title: First-principles phase stability at high temperatures and pressure in Nb 90Zr 10 alloy

Abstract

The phase stability of Nb 90Zr 10 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.

Authors:
ORCiD logo [1];  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1331454
Alternate Identifier(s):
OSTI ID: 1397553
Report Number(s):
LLNL-JRNL-695533
Journal ID: ISSN 0925-8388
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Alloys and Compounds
Additional Journal Information:
Journal Volume: 690; Journal Issue: C; Journal ID: ISSN 0925-8388
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; transition metals; phase stability; alloys; phonons; density-functional theory

Citation Formats

Landa, A., and Soderlind, P.. First-principles phase stability at high temperatures and pressure in Nb90Zr10 alloy. United States: N. p., 2016. Web. doi:10.1016/j.jallcom.2016.08.134.
Landa, A., & Soderlind, P.. First-principles phase stability at high temperatures and pressure in Nb90Zr10 alloy. United States. doi:10.1016/j.jallcom.2016.08.134.
Landa, A., and Soderlind, P.. Thu . "First-principles phase stability at high temperatures and pressure in Nb90Zr10 alloy". United States. doi:10.1016/j.jallcom.2016.08.134. https://www.osti.gov/servlets/purl/1331454.
@article{osti_1331454,
title = {First-principles phase stability at high temperatures and pressure in Nb90Zr10 alloy},
author = {Landa, A. and Soderlind, P.},
abstractNote = {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.},
doi = {10.1016/j.jallcom.2016.08.134},
journal = {Journal of Alloys and Compounds},
number = C,
volume = 690,
place = {United States},
year = {Thu Aug 18 00:00:00 EDT 2016},
month = {Thu Aug 18 00:00:00 EDT 2016}
}

Journal Article:
Free Publicly Available Full Text
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