Ab initio molecular dynamics investigation of γ -(U,Zr) structural and thermal properties as a function of temperature and composition

Aly, Ahmed; Beeler, Benjamin; Avramova, Maria

doi:10.1016/j.jnucmat.2022.153523

Title: Ab initio molecular dynamics investigation of $γ$ -(U,Zr) structural and thermal properties as a function of temperature and composition

Authors:: Aly, Ahmed; Beeler, Benjamin; Avramova, Maria

Publication Date:: Fri Apr 01 00:00:00 EDT 2022

Sponsoring Org.:: USDOE Office of Nuclear Energy (NE)

OSTI Identifier:: 1868650

Grant/Contract Number:: AC07-05ID14517

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Nuclear Materials

Additional Journal Information:: Journal Name: Journal of Nuclear Materials Journal Volume: 561 Journal Issue: C; Journal ID: ISSN 0022-3115

Publisher:: Elsevier

Country of Publication:: Netherlands

Language:: English

Citation Formats


                    Aly, Ahmed, Beeler, Benjamin, and Avramova, Maria. Ab initio molecular dynamics investigation of γ -(U,Zr) structural and thermal properties as a function of temperature and composition.  Netherlands: N. p., 2022. 
Web.  doi:10.1016/j.jnucmat.2022.153523.

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                    Aly, Ahmed, Beeler, Benjamin, & Avramova, Maria. Ab initio molecular dynamics investigation of γ -(U,Zr) structural and thermal properties as a function of temperature and composition.  Netherlands.  https://doi.org/10.1016/j.jnucmat.2022.153523

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                    Aly, Ahmed, Beeler, Benjamin, and Avramova, Maria. Fri .  
"Ab initio molecular dynamics investigation of γ -(U,Zr) structural and thermal properties as a function of temperature and composition".  Netherlands.  https://doi.org/10.1016/j.jnucmat.2022.153523.

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@article{osti_1868650,

  title        = {Ab initio molecular dynamics investigation of γ -(U,Zr) structural and thermal properties as a function of temperature and composition},

  author       = {Aly, Ahmed and Beeler, Benjamin and Avramova, Maria},

  abstractNote = {},

  doi          = {10.1016/j.jnucmat.2022.153523},

  journal      = {Journal of Nuclear Materials},

  number       = C,

  volume       = 561,

  place        = {Netherlands},

  year         = {Fri Apr 01 00:00:00 EDT 2022},

  month        = {Fri Apr 01 00:00:00 EDT 2022}

}

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Title: Ab initio molecular dynamics investigation of γ -(U,Zr) structural and thermal properties as a function of temperature and composition

Citation Formats

Progress in the thermodynamic modelling of the O–U–Zr ternary system journal, March 2004

Generalized Gradient Approximation Made Simple journal, October 1996

Thermal expansion of zirconium in the solid phase journal, January 2003

Thermophysical properties of zirconium at high temperature journal, September 1999

Thermal equations of state of the α , β , and ω phases of zirconium journal, May 2005

An evaluation of the properties of As-cast U-rich U–Zr alloys journal, July 2009

Projector augmented-wave method journal, December 1994

Ab initio molecular dynamics investigation of point defects in γ -U journal, March 2021

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

Thermodynamic database on U-Pu-Zr-Np-Am-Fe alloy system I — Re-evaluation of U-Pu-Zr alloy system - journal, March 2010

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Heat capacities of uranium-zirconium alloys from 300 to 1100 K journal, September 1989

Thermophysical properties of irradiated uranium-zirconium fuel journal, January 2008

Special points for Brillouin-zone integrations journal, June 1976

The Thermodynamic Properties of the f-Elements and Their Compounds. I. The Lanthanide and Actinide Metals journal, December 2010

Assessing Relativistic Effects and Electron Correlation in the Actinide Metals Th to Pu journal, November 2019

Atomistic modeling of high temperature uranium–zirconium alloy structure and thermodynamics journal, December 2015

First-principles calculations of phase transition, elastic modulus, and superconductivity under pressure for zirconium journal, March 2011

Density-functional study of Zr-based actinide alloys journal, March 2009

Thermodynamic modeling of the U–Zr system – A revisit journal, November 2013

Atomistic calculations of the surface energy as a function of composition and temperature in γ U–Zr to inform fuel performance modeling journal, November 2020

Phase diagram of uranium at high pressures and temperatures journal, May 1998

Evaluation of first-principles techniques for obtaining materials parameters of α -uranium and the (001) α -uranium surface journal, March 2008

Modeling constituent redistribution in U–Pu–Zr metallic fuel using the advanced fuel performance code BISON journal, May 2015

First principles calculations of the structure and elastic constants of α, β and γ uranium journal, February 2013

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool journal, December 2009

Comment on “Correlation and relativistic effects in U metal and U-Zr alloy: Validation of ab initio approaches” journal, October 2014

Structure of β-uranium journal, April 1988

Correlation and relativistic effects in U metal and U-Zr alloy: Validation of ab initio approaches journal, December 2013

Ab initiomolecular dynamics for liquid metals journal, January 1993

Electron correlation and relativity of the 5f electrons in the U–Zr alloy system journal, January 2014

Density-functional study of the U–Zr system journal, June 2009

The temperature dependence of the lattice parameters of pure BCC Zr and BCC Zr-2 at.%Co journal, January 1992

Thermophysical properties of uranium-zirconium alloys journal, June 1988

Thermal-Hydraulic Challenges in Fast Reactor Design journal, July 2009

Theory of the crystal structures of cerium and the light actinides journal, November 1998

Title: Ab initio molecular dynamics investigation of $γ$ -(U,Zr) structural and thermal properties as a function of temperature and composition

Progress in the thermodynamic modelling of the O–U–Zr ternary system
journal, March 2004

Generalized Gradient Approximation Made Simple
journal, October 1996

Thermal expansion of zirconium in the solid phase
journal, January 2003

Thermophysical properties of zirconium at high temperature
journal, September 1999

Thermal equations of state of the $α$ , $β$ , and $ω$ phases of zirconium
journal, May 2005

An evaluation of the properties of As-cast U-rich U–Zr alloys
journal, July 2009

Projector augmented-wave method
journal, December 1994

Ab initio molecular dynamics investigation of point defects in $γ$ -U
journal, March 2021

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

Thermodynamic database on U-Pu-Zr-Np-Am-Fe alloy system I — Re-evaluation of U-Pu-Zr alloy system -
journal, March 2010

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Heat capacities of uranium-zirconium alloys from 300 to 1100 K
journal, September 1989

Thermophysical properties of irradiated uranium-zirconium fuel
journal, January 2008

Special points for Brillouin-zone integrations
journal, June 1976

The Thermodynamic Properties of the f-Elements and Their Compounds. I. The Lanthanide and Actinide Metals
journal, December 2010

Assessing Relativistic Effects and Electron Correlation in the Actinide Metals Th to Pu
journal, November 2019

Atomistic modeling of high temperature uranium–zirconium alloy structure and thermodynamics
journal, December 2015

First-principles calculations of phase transition, elastic modulus, and superconductivity under pressure for zirconium
journal, March 2011

Density-functional study of Zr-based actinide alloys
journal, March 2009

Thermodynamic modeling of the U–Zr system – A revisit
journal, November 2013

Atomistic calculations of the surface energy as a function of composition and temperature in $γ$ U–Zr to inform fuel performance modeling
journal, November 2020

Phase diagram of uranium at high pressures and temperatures
journal, May 1998

Evaluation of first-principles techniques for obtaining materials parameters of $α$ -uranium and the (001) $α$ -uranium surface
journal, March 2008

Modeling constituent redistribution in U–Pu–Zr metallic fuel using the advanced fuel performance code BISON
journal, May 2015

First principles calculations of the structure and elastic constants of α, β and γ uranium
journal, February 2013

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
journal, December 2009

Comment on “Correlation and relativistic effects in U metal and U-Zr alloy: Validation of ab initio approaches”
journal, October 2014

Structure of β-uranium
journal, April 1988

Correlation and relativistic effects in U metal and U-Zr alloy: Validation of ab initio approaches
journal, December 2013

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Electron correlation and relativity of the 5f electrons in the U–Zr alloy system
journal, January 2014

Density-functional study of the U–Zr system
journal, June 2009

The temperature dependence of the lattice parameters of pure BCC Zr and BCC Zr-2 at.%Co
journal, January 1992

Thermophysical properties of uranium-zirconium alloys
journal, June 1988

Thermal-Hydraulic Challenges in Fast Reactor Design
journal, July 2009

Theory of the crystal structures of cerium and the light actinides
journal, November 1998