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

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:

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

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Publication Date:: Thu Aug 18 00:00:00 EDT 2016

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.

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                    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

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                    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.

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@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}

}

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Works referenced in this record:

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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
DOI: 10.1039/c8cp02086h

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

Abstract

Citation Formats

Structural Phase Transition of Vanadium at 69 GPa journal, February 2007

Structural phase transition in vanadium at high pressure and high temperature: Influence of nonhydrostatic conditions journal, February 2011

Stability in bcc Transition Metals: Madelung and Band-Energy Effects due to Alloying journal, December 2009

Ab initio phase stability at high temperatures and pressures in the V-Cr system journal, January 2014

Computational modeling of elastic constants as a function of temperature and composition in Zr–Nb alloys journal, March 2015

Elastic constants of niobium‐rich zirconium alloys between 4.2 K and room temperature journal, April 1974

Elastic constants of the bcc phase in niobium‐zirconium alloys between 4.2 and 300 K journal, July 1977

Elastic constants of nionium up to the melting point journal, September 1977

Elastic constants in Nb-Zr alloys from zero temperature to the melting point: Experiment and theory journal, October 1978

Elastic constants in Nb-Mo alloys from zero temperature to the melting point: experiment and theory journal, April 1981

Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory journal, March 2008

The self-consistent ab initio lattice dynamical method journal, January 2009

First-principles phase stability in the Ti-V alloy system journal, December 2013

Generalized Gradient Approximation Made Simple journal, October 1996

Nb-Zr (niobium-zirconium) journal, October 1992

Lattice instabilities in metallic elements journal, June 2012

Phonon dispersion of the bcc phase of group-IV metals. I. bcc titanium journal, May 1991

Theory of elastic constants of cubic transition metals and alloys journal, September 1993

Dynamical stabilization of the body centered cubic phase in lanthanum and thorium by phonon–phonon interaction journal, March 2009

Ab initio study of interacting lattice vibrations and stabilization of the β phase in Ni-Ti shape-memory alloy journal, March 2010

Dynamical stability of body center cubic iron at the Earth's core conditions journal, May 2010

High-temperature phonon stabilization of γ -uranium from relativistic first-principles theory journal, February 2012

The Nb−Zr (Niobium−Zirconium) system journal, June 1982

Anharmonic lattice dynamics of bcc sodium under high pressures journal, January 2018

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

Structural Phase Transition of Vanadium at 69 GPa
journal, February 2007

Structural phase transition in vanadium at high pressure and high temperature: Influence of nonhydrostatic conditions
journal, February 2011

Stability in bcc Transition Metals: Madelung and Band-Energy Effects due to Alloying
journal, December 2009

Ab initio phase stability at high temperatures and pressures in the V-Cr system
journal, January 2014

Computational modeling of elastic constants as a function of temperature and composition in Zr–Nb alloys
journal, March 2015

Elastic constants of niobium‐rich zirconium alloys between 4.2 K and room temperature
journal, April 1974

Elastic constants of the bcc phase in niobium‐zirconium alloys between 4.2 and 300 K
journal, July 1977

Elastic constants of nionium up to the melting point
journal, September 1977

Elastic constants in Nb-Zr alloys from zero temperature to the melting point: Experiment and theory
journal, October 1978

Elastic constants in Nb-Mo alloys from zero temperature to the melting point: experiment and theory
journal, April 1981

Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory
journal, March 2008

The self-consistent ab initio lattice dynamical method
journal, January 2009

First-principles phase stability in the Ti-V alloy system
journal, December 2013

Generalized Gradient Approximation Made Simple
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Lattice instabilities in metallic elements
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Phonon dispersion of the bcc phase of group-IV metals. I. bcc titanium
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Theory of elastic constants of cubic transition metals and alloys
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Dynamical stabilization of the body centered cubic phase in lanthanum and thorium by phonon–phonon interaction
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