First-principles phase stability at high temperatures and pressure in Nb90Zr10 alloy
Abstract
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.
- Authors:
-
- 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:
- 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. https://doi.org/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. https://doi.org/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}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Cited by: 5 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Structural Phase Transition of Vanadium at 69 GPa
journal, February 2007
- Ding, Yang; Ahuja, Rajeev; Shu, Jinfu
- Physical Review Letters, Vol. 98, Issue 8
Structural phase transition in vanadium at high pressure and high temperature: Influence of nonhydrostatic conditions
journal, February 2011
- Jenei, Zs.; Liermann, H. P.; Cynn, H.
- Physical Review B, Vol. 83, Issue 5
Stability in bcc Transition Metals: Madelung and Band-Energy Effects due to Alloying
journal, December 2009
- Landa, A.; Söderlind, P.; Ruban, A. V.
- Physical Review Letters, Vol. 103, Issue 23
Ab initio phase stability at high temperatures and pressures in the V-Cr system
journal, January 2014
- Landa, A.; Söderlind, P.; Yang, L. H.
- Physical Review B, Vol. 89, Issue 2
Computational modeling of elastic constants as a function of temperature and composition in Zr–Nb alloys
journal, March 2015
- Wang, X.; Liu, L. B.; Wang, M. F.
- Calphad, Vol. 48
Elastic constants of niobium‐rich zirconium alloys between 4.2 K and room temperature
journal, April 1974
- Hayes, D. J.; Brotzen, F. R.
- Journal of Applied Physics, Vol. 45, Issue 4
Elastic constants of the bcc phase in niobium‐zirconium alloys between 4.2 and 300 K
journal, July 1977
- Walker, E.; Peter, M.
- Journal of Applied Physics, Vol. 48, Issue 7
Elastic constants of nionium up to the melting point
journal, September 1977
- Talmor, Y.; Walker, E.; Steinemann, S.
- Solid State Communications, Vol. 23, Issue 9
Elastic constants in Nb-Zr alloys from zero temperature to the melting point: Experiment and theory
journal, October 1978
- Ashkenazi, J.; Dacorogna, M.; Peter, M.
- Physical Review B, Vol. 18, Issue 8
Elastic constants in Nb-Mo alloys from zero temperature to the melting point: experiment and theory
journal, April 1981
- Bujard, P.; Sanjines, R.; Walker, E.
- Journal of Physics F: Metal Physics, Vol. 11, Issue 4
Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory
journal, March 2008
- Souvatzis, P.; Eriksson, O.; Katsnelson, M. I.
- Physical Review Letters, Vol. 100, Issue 9
The self-consistent ab initio lattice dynamical method
journal, January 2009
- Souvatzis, P.; Eriksson, O.; Katsnelson, M. I.
- Computational Materials Science, Vol. 44, Issue 3
First-principles phase stability in the Ti-V alloy system
journal, December 2013
- Söderlind, Per; Landa, Alex; Yang, Lin H.
- Journal of Alloys and Compounds, Vol. 581
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Nb-Zr (niobium-zirconium)
journal, October 1992
- Okamoto, H.
- Journal of Phase Equilibria, Vol. 13, Issue 5
Lattice instabilities in metallic elements
journal, June 2012
- Grimvall, Göran; Magyari-Köpe, Blanka; Ozoliņš, Vidvuds
- Reviews of Modern Physics, Vol. 84, Issue 2
Phonon dispersion of the bcc phase of group-IV metals. I. bcc titanium
journal, May 1991
- Petry, W.; Heiming, A.; Trampenau, J.
- Physical Review B, Vol. 43, Issue 13
Theory of elastic constants of cubic transition metals and alloys
journal, September 1993
- Söderlind, Per; Eriksson, Olle; Wills, J. M.
- Physical Review B, Vol. 48, Issue 9
Dynamical stabilization of the body centered cubic phase in lanthanum and thorium by phonon–phonon interaction
journal, March 2009
- Souvatzis, P.; Björkman, T.; Eriksson, O.
- Journal of Physics: Condensed Matter, Vol. 21, Issue 17
Ab initio study of interacting lattice vibrations and stabilization of the phase in Ni-Ti shape-memory alloy
journal, March 2010
- Souvatzis, Petros; Legut, Dominik; Eriksson, Olle
- Physical Review B, Vol. 81, Issue 9
Dynamical stability of body center cubic iron at the Earth's core conditions
journal, May 2010
- Luo, W.; Johansson, B.; Eriksson, O.
- Proceedings of the National Academy of Sciences, Vol. 107, Issue 22
High-temperature phonon stabilization of -uranium from relativistic first-principles theory
journal, February 2012
- Söderlind, Per; Grabowski, B.; Yang, L.
- Physical Review B, Vol. 85, Issue 6
The Nb−Zr (Niobium−Zirconium) system
journal, June 1982
- Abriata, J. P.; Bolcich, J. C.
- Journal of Phase Equilibria, Vol. 3, Issue 1
Works referencing / citing this record:
Anharmonic lattice dynamics of bcc sodium under high pressures
journal, January 2018
- Li, Shasha; Wang, Chen; Chen, Yue
- Physical Chemistry Chemical Physics, Vol. 20, Issue 21