Phase equilibria in the U-Si system from first-principles calculations

Noordhoek, Mark J.; Besmann, Theodore M.; Andersson, Anders David Ragnar; Middleburgh, Simon C.; Chernatynskiy, Aleksandr

doi:10.1016/j.jnucmat.2016.07.006

Title: Phase equilibria in the U-Si system from first-principles calculations

Abstract

Density functional theory calculations have been used with spin-orbit coupling and on-site Coulomb correction (GGA + U) methods to investigate the U-Si system. Structural prediction methods were employed to identify alternate stable structures. Convex hulls of the U-Si system were constructed for each of the methods to highlight the competing energetics of various phases. For GGA calculations, new structures are predicted to be dynamically stable, but these have not been experimentally observed. When the GGA + U (U_eff > 1.3 eV) method is considered, the experimentally observed structures are predicted to be energetically preferred. Phonon calculations were used to investigate the energy predictions and showed that the use of the GGA + U method removes the significant imaginary frequencies observed for U₃Si₂ when the correction is not considered. In conclusion, total and partial electron density of states calculations were also performed to understand the role of GGA + U methods and orbitals on the bonding and stability of U-Si compounds.

Authors:

Noordhoek, Mark J. ^[1]; Besmann, Theodore M. ^[1];

^[2]; Middleburgh, Simon C. ^[3];

^[4]

Univ. of South Carolina, Columbia, SC (United States). Dept. of Mechanical Engineering, Nuclear Engineering Program
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Westinghouse Electric Sweden, Vasteras (Sweden)
Missouri Univ. of Science and Technology, Rolla, MO (United States). Physics Dept.

Publication Date:: Fri Jul 08 00:00:00 EDT 2016

Research Org.:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1458932

Alternate Identifier(s):: OSTI ID: 1359427

Report Number(s):: LA-UR-16-21445
Journal ID: ISSN 0022-3115; TRN: US1901528

Grant/Contract Number:: AC52-06NA25396

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Nuclear Materials

Additional Journal Information:: Journal Volume: 479; Journal Issue: C; Journal ID: ISSN 0022-3115

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 73 NUCLEAR PHYSICS AND RADIATION PHYSICS; 36 MATERIALS SCIENCE

Citation Formats


                    Noordhoek, Mark J., Besmann, Theodore M., Andersson, Anders David Ragnar, Middleburgh, Simon C., and Chernatynskiy, Aleksandr. Phase equilibria in the U-Si system from first-principles calculations.  United States: N. p., 2016. 
Web.  doi:10.1016/j.jnucmat.2016.07.006.

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                    Noordhoek, Mark J., Besmann, Theodore M., Andersson, Anders David Ragnar, Middleburgh, Simon C., & Chernatynskiy, Aleksandr. Phase equilibria in the U-Si system from first-principles calculations.  United States.  https://doi.org/10.1016/j.jnucmat.2016.07.006

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                    Noordhoek, Mark J., Besmann, Theodore M., Andersson, Anders David Ragnar, Middleburgh, Simon C., and Chernatynskiy, Aleksandr. Fri .  
"Phase equilibria in the U-Si system from first-principles calculations".  United States.  https://doi.org/10.1016/j.jnucmat.2016.07.006.  https://www.osti.gov/servlets/purl/1458932.

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@article{osti_1458932,

  title        = {Phase equilibria in the U-Si system from first-principles calculations},

  author       = {Noordhoek, Mark J. and Besmann, Theodore M. and Andersson, Anders David Ragnar and Middleburgh, Simon C. and Chernatynskiy, Aleksandr},

  abstractNote = {Density functional theory calculations have been used with spin-orbit coupling and on-site Coulomb correction (GGA + U) methods to investigate the U-Si system. Structural prediction methods were employed to identify alternate stable structures. Convex hulls of the U-Si system were constructed for each of the methods to highlight the competing energetics of various phases. For GGA calculations, new structures are predicted to be dynamically stable, but these have not been experimentally observed. When the GGA + U (Ueff > 1.3 eV) method is considered, the experimentally observed structures are predicted to be energetically preferred. Phonon calculations were used to investigate the energy predictions and showed that the use of the GGA + U method removes the significant imaginary frequencies observed for U3Si2 when the correction is not considered. In conclusion, total and partial electron density of states calculations were also performed to understand the role of GGA + U methods and orbitals on the bonding and stability of U-Si compounds.},

  doi          = {10.1016/j.jnucmat.2016.07.006},

  journal      = {Journal of Nuclear Materials},

  number       = C,

  volume       = 479,

  place        = {United States},

  year         = {Fri Jul 08 00:00:00 EDT 2016},

  month        = {Fri Jul 08 00:00:00 EDT 2016}

}

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Title: Phase equilibria in the U-Si system from first-principles calculations

Abstract

Citation Formats

Accident tolerant fuels for LWRs: A perspective journal, May 2014

A generalized model for radiation-induced amorphization and crystallization of U3Si and U3Si2 and recrystallization of UO2 journal, February 1997

Microstructural changes induced in Zr3Al and U3Si during irradiation of the crystalline state journal, July 1991

Transmission electron microscopy of u3si-effect of irradiation journal, August 1971

Temperature-dependent swelling in irradiated U3Si fuel elements journal, December 1970

Structural stability and fission product behaviour in U3Si journal, November 2015

Interdiffusion in U3Si–Al, U3Si2–Al, and USi–Al dispersion fuels during irradiation journal, March 2011

Microstructure of the irradiated U3Si2/Al silicide dispersion fuel journal, December 2011

Test irradiations of full-sized U3Si2–Al fuel plates up to very high fission densities journal, January 2009

Development of an accident-tolerant fuel composite from uranium mononitride (UN) and uranium sesquisilicide (U3 Si2) with increased uranium loading journal, April 2016

Development of powder metallurgy technique for synthesis of U3Si2 dispersoid journal, December 2008

Mechanochemical synthesis of uranium sesquisilicide journal, August 2014

Uranium silicide pellet fabrication by powder metallurgy for accident tolerant fuel evaluation and irradiation journal, November 2015

Thermophysical properties of U 3 Si 2 to 1773 K journal, September 2015

Thermophysical properties of U3Si to 1150K journal, September 2014

Thermophysical properties of U3Si5 to 1773 K journal, January 2015

Thermophysical properties of USi to 1673 K journal, April 2016

Crystal chemical studies of the 5 f -series of elements. VIII. Crystal structure studies of uranium silicides and of CeSi 2 , NpSi 2 , and PuSi 2 journal, April 1949

Structural chemistry and magnetic behavior of binary uranium silicides journal, April 1992

Preparation, Identification and Chemical Properties of the Thorium Silicides 1a journal, October 1956

Structural chemistry of the neptunium–silicon binary system journal, February 2003

The binary system Pu–Si: crystallochemistry and magnetic properties journal, July 2003

Crystal structure of the uranium monosilicide USi journal, July 1996

First-principles investigations of the physical properties of binary uranium silicide alloys journal, November 2013

First-principles investigations on the electronic structures of U3Si2 journal, February 2016

High pressure studies on uranium and thorium silicide compounds: Experiment and theory journal, January 2013

Inhomogeneous Electron Gas journal, November 1964

Self-Consistent Equations Including Exchange and Correlation Effects journal, November 1965

Assessment of metageneralized gradient approximation and screened Coulomb hybrid density functionals on bulk actinide oxides journal, January 2006

Hybrid Density-Functional Theory and the Insulating Gap of U O 2 journal, December 2002

A Screened Hybrid DFT Study of Actinide Oxides, Nitrides, and Carbides journal, June 2013

Ab initiomolecular dynamics for liquid metals journal, January 1993

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Improved tetrahedron method for Brillouin-zone integrations journal, June 1994

Projector augmented-wave method journal, December 1994

Generalized Gradient Approximation Made Simple journal, October 1996

High-precision sampling for Brillouin-zone integration in metals journal, August 1989

Special points for Brillouin-zone integrations journal, June 1976

Electronic structure of fcc Th: Spin-orbit calculation with 6 p 1 / 2 local orbital extension journal, September 2001

Density-functional theory and NiO photoemission spectra journal, December 1993

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators journal, August 1995

5 f -band width and hybridization in uranium silicides journal, July 1988

Method for locating low-energy solutions within DFT + U journal, November 2010

Crystal structure prediction via particle-swarm optimization journal, September 2010

CALYPSO: A method for crystal structure prediction journal, October 2012

FINDSYM : program for identifying the space-group symmetry of a crystal journal, January 2005

Structure and phase stability of uranium–silicon U 3 Si at low temperatures journal, October 1980

First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures journal, October 2008

First-Principles Determination of the Soft Mode in Cubic ZrO 2 journal, May 1997

Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory journal, April 1997

High-throughput electronic band structure calculations: Challenges and tools journal, August 2010

AFLOW: An automatic framework for high-throughput materials discovery journal, June 2012

Calculations of single-crystal elastic constants made simple journal, March 2010

Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress journal, February 2002

Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory journal, July 2005

Si-U (Silicon-Uranium) journal, December 2012

Formation enthalpies by mixing GGA and GGA + U calculations journal, July 2011

Local environment dependent GGA + U method for accurate thermochemistry of transition metal compounds journal, September 2014

Thermodynamic study of the U–Si system journal, May 2009

Magnetic and electrical properties of the U-Si system (part II) journal, February 1992

Necessary and sufficient elastic stability conditions in various crystal systems journal, December 2014

XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals journal, August 1954

A first-principles study on the influences of metal species Al, Zr, Mo and Tc on the mechanical properties of U 3 Si 2 journal, January 2020

Oxidation behaviour of U 3 Si 2 : an experimental and first principles investigation journal, January 2018

Accident tolerant fuels for LWRs: A perspective
journal, May 2014

A generalized model for radiation-induced amorphization and crystallization of U3Si and U3Si2 and recrystallization of UO2
journal, February 1997

Microstructural changes induced in Zr3Al and U3Si during irradiation of the crystalline state
journal, July 1991

Transmission electron microscopy of u3si-effect of irradiation
journal, August 1971

Temperature-dependent swelling in irradiated U3Si fuel elements
journal, December 1970

Structural stability and fission product behaviour in U3Si
journal, November 2015

Interdiffusion in U3Si–Al, U3Si2–Al, and USi–Al dispersion fuels during irradiation
journal, March 2011

Microstructure of the irradiated U3Si2/Al silicide dispersion fuel
journal, December 2011

Test irradiations of full-sized U3Si2–Al fuel plates up to very high fission densities
journal, January 2009

Development of an accident-tolerant fuel composite from uranium mononitride (UN) and uranium sesquisilicide (U3 Si2) with increased uranium loading
journal, April 2016

Development of powder metallurgy technique for synthesis of U₃Si₂ dispersoid
journal, December 2008

Mechanochemical synthesis of uranium sesquisilicide
journal, August 2014

Uranium silicide pellet fabrication by powder metallurgy for accident tolerant fuel evaluation and irradiation
journal, November 2015

Thermophysical properties of $U_{3} {Si}_{2}$ to 1773 K
journal, September 2015

Thermophysical properties of U3Si to 1150K
journal, September 2014

Thermophysical properties of U3Si5 to 1773 K
journal, January 2015

Thermophysical properties of USi to 1673 K
journal, April 2016

Crystal chemical studies of the 5 f -series of elements. VIII. Crystal structure studies of uranium silicides and of CeSi ₂ , NpSi ₂ , and PuSi ₂
journal, April 1949

Structural chemistry and magnetic behavior of binary uranium silicides
journal, April 1992

Preparation, Identification and Chemical Properties of the Thorium Silicides ^1a
journal, October 1956

Structural chemistry of the neptunium–silicon binary system
journal, February 2003

The binary system Pu–Si: crystallochemistry and magnetic properties
journal, July 2003

Crystal structure of the uranium monosilicide USi
journal, July 1996

First-principles investigations of the physical properties of binary uranium silicide alloys
journal, November 2013

First-principles investigations on the electronic structures of U3Si2
journal, February 2016

High pressure studies on uranium and thorium silicide compounds: Experiment and theory
journal, January 2013

Inhomogeneous Electron Gas
journal, November 1964

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Assessment of metageneralized gradient approximation and screened Coulomb hybrid density functionals on bulk actinide oxides
journal, January 2006

Hybrid Density-Functional Theory and the Insulating Gap of ${U O}_{2}$
journal, December 2002

A Screened Hybrid DFT Study of Actinide Oxides, Nitrides, and Carbides
journal, June 2013

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994

Projector augmented-wave method
journal, December 1994

Generalized Gradient Approximation Made Simple
journal, October 1996

High-precision sampling for Brillouin-zone integration in metals
journal, August 1989

Special points for Brillouin-zone integrations
journal, June 1976

Electronic structure of fcc Th: Spin-orbit calculation with ${6 p}_{1 / 2}$ local orbital extension
journal, September 2001

Density-functional theory and NiO photoemission spectra
journal, December 1993

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
journal, August 1995

5 f -band width and hybridization in uranium silicides
journal, July 1988

Method for locating low-energy solutions within $DFT + U$
journal, November 2010

Crystal structure prediction via particle-swarm optimization
journal, September 2010

CALYPSO: A method for crystal structure prediction
journal, October 2012

FINDSYM : program for identifying the space-group symmetry of a crystal
journal, January 2005

Structure and phase stability of uranium–silicon U ₃ Si at low temperatures
journal, October 1980

First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures
journal, October 2008

First-Principles Determination of the Soft Mode in Cubic ${ZrO}_{2}$
journal, May 1997

Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
journal, April 1997

High-throughput electronic band structure calculations: Challenges and tools
journal, August 2010

AFLOW: An automatic framework for high-throughput materials discovery
journal, June 2012

Calculations of single-crystal elastic constants made simple
journal, March 2010

Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress
journal, February 2002

Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory
journal, July 2005

Si-U (Silicon-Uranium)
journal, December 2012

Formation enthalpies by mixing GGA and GGA $+$ $U$ calculations
journal, July 2011

Local environment dependent $GGA + U$ method for accurate thermochemistry of transition metal compounds
journal, September 2014

Thermodynamic study of the U–Si system
journal, May 2009

Magnetic and electrical properties of the U-Si system (part II)
journal, February 1992

Necessary and sufficient elastic stability conditions in various crystal systems
journal, December 2014

XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals
journal, August 1954

A first-principles study on the influences of metal species Al, Zr, Mo and Tc on the mechanical properties of U ₃ Si ₂
journal, January 2020

Oxidation behaviour of U ₃ Si ₂ : an experimental and first principles investigation
journal, January 2018