Structure determination and stability for Pa-Si, Np-Si and U-X-Si (X = Mo, Th, Np) phases from first-principles

Noordhoek, Mark J.; Andersson, Anders David Ragnar; Besmann, Theodore M.

doi:10.1016/j.jnucmat.2016.07.058

Title: Structure determination and stability for Pa-Si, Np-Si and U-X-Si (X = Mo, Th, Np) phases from first-principles

Authors:

Noordhoek, Mark J. ^[1];

^[2]; Besmann, Theodore M. ^[3]

Univ. of South Carolina, Columbia, SC (United States). Dept. of Mechanical Engineering
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. of South Carolina, Columbia, SC (United States). Dept. of Mechanical Engineering

Publication Date:: Sat Oct 01 00:00:00 EDT 2016

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

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

OSTI Identifier:: 1458940

Alternate Identifier(s):: OSTI ID: 1359435; OSTI ID: 1458931

Report Number(s):: LA-UR-16-22383; LA-UR-16-21444
Journal ID: ISSN 0022-3115; TRN: US1901530

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:: 11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS

Citation Formats


                    Noordhoek, Mark J., Andersson, Anders David Ragnar, and Besmann, Theodore M. Structure determination and stability for Pa-Si, Np-Si and U-X-Si (X = Mo, Th, Np) phases from first-principles.  United States: N. p., 2016. 
Web.  doi:10.1016/j.jnucmat.2016.07.058.

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                    Noordhoek, Mark J., Andersson, Anders David Ragnar, & Besmann, Theodore M. Structure determination and stability for Pa-Si, Np-Si and U-X-Si (X = Mo, Th, Np) phases from first-principles.  United States.  https://doi.org/10.1016/j.jnucmat.2016.07.058

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                    Noordhoek, Mark J., Andersson, Anders David Ragnar, and Besmann, Theodore M. Sat .  
"Structure determination and stability for Pa-Si, Np-Si and U-X-Si (X = Mo, Th, Np) phases from first-principles".  United States.  https://doi.org/10.1016/j.jnucmat.2016.07.058.  https://www.osti.gov/servlets/purl/1458940.

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@article{osti_1458940,

  title        = {Structure determination and stability for Pa-Si, Np-Si and U-X-Si (X = Mo, Th, Np) phases from first-principles},

  author       = {Noordhoek, Mark J. and Andersson, Anders David Ragnar and Besmann, Theodore M.},

  abstractNote = {},

  doi          = {10.1016/j.jnucmat.2016.07.058},

  journal      = {Journal of Nuclear Materials},

  number       = C,

  volume       = 479,

  place        = {United States},

  year         = {Sat Oct 01 00:00:00 EDT 2016},

  month        = {Sat Oct 01 00:00:00 EDT 2016}

}

Copy to clipboard

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Title: Structure determination and stability for Pa-Si, Np-Si and U-X-Si (X = Mo, Th, Np) phases from first-principles

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

Preliminary assessment of accident-tolerant fuels on LWR performance during normal operation and under DB and BDB accident conditions journal, May 2014

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Magnetic and electronic properties of cubic Np X 3 intermetallics journal, September 1992

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

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

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

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

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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

Generalized Gradient Approximation Made Simple journal, October 1996

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal, April 2010

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

First-principles study of ground-state properties of U 2 Mo journal, January 2014

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Special points for Brillouin-zone integrations journal, June 1976

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

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

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

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

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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

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

Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids journal, May 2016

Band theory and Mott insulators: Hubbard U instead of Stoner I journal, July 1991

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Screened hybrid density functionals applied to solids journal, April 2006

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

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

Thermodynamic evaluation of the Np–Zr system using CALPHAD and ab initio methods journal, September 2014

On the limitations of the DFT+U approach to energetics of actinides journal, June 2012

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

GGA+U studies of the early actinide mononitrides and dinitrides journal, November 2013

First principles LDA + U and GGA + U study of protactinium and protactinium oxides: dependence on the effective U parameter journal, March 2013

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Characterization of novel ternary uranium silicides and germanides with the U2Mo3Si4 structure type in the U-(Mo, W, V)-(Si, Ge) systems journal, August 1995

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In-pile test results of U-silicide or U-nitride coated U-7Mo particle dispersion fuel in Al journal, November 2014

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

Preliminary assessment of accident-tolerant fuels on LWR performance during normal operation and under DB and BDB accident conditions
journal, May 2014

Screening of advanced cladding materials and UN–U3Si5 fuel
journal, July 2015

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

Phase equilibria in the U-Si system from first-principles calculations
journal, October 2016

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

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

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

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

Magnetic properties of ${NpGa}_{2}$ and ${NpSi}_{2}$
journal, May 1992

Magnetic and electronic properties of cubic Np $X_{3}$ intermetallics
journal, September 1992

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

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

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

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

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

Generalized Gradient Approximation Made Simple
journal, October 1996

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

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

First-principles study of ground-state properties of U ₂ Mo
journal, January 2014

Structural instability and ground state of the U2Mo compound
journal, November 2015

Special points for Brillouin-zone integrations
journal, June 1976

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

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

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

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

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

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

Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
journal, May 2016

Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Screened hybrid density functionals applied to solids
journal, April 2006

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

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

Thermodynamic evaluation of the Np–Zr system using CALPHAD and ab initio methods
journal, September 2014

On the limitations of the DFT+U approach to energetics of actinides
journal, June 2012

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

GGA+U studies of the early actinide mononitrides and dinitrides
journal, November 2013

First principles LDA + U and GGA + U study of protactinium and protactinium oxides: dependence on the effective U parameter
journal, March 2013

Structural, vibrational, elastic and topological properties of PaN under pressure
journal, December 2013

Crystal chemical studies of the 5 f -series of elements. XVI. Identification and crystal structure of protactinium metal and of protactinium monoxide
journal, January 1952

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

Characterization of novel ternary uranium silicides and germanides with the U2Mo3Si4 structure type in the U-(Mo, W, V)-(Si, Ge) systems
journal, August 1995

Phase equilibria and magnetism in the Mo–Si–U system
journal, January 2001

Phase analyses of silicide or nitride coated U–Mo and U–Mo–Ti particle dispersion fuel after out-of-pile annealing
journal, March 2014

In-pile test results of U-silicide or U-nitride coated U-7Mo particle dispersion fuel in Al
journal, November 2014