Structure determination and stability for Pa-Si, Np-Si and U-X-Si (X = Mo, Th, Np) phases from first-principles
- Authors:
-
- 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:
- 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.
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
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.
@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}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Cited by: 4 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:
Accident tolerant fuels for LWRs: A perspective
journal, May 2014
- Zinkle, S. J.; Terrani, K. A.; Gehin, J. C.
- Journal of Nuclear Materials, Vol. 448, Issue 1-3
Preliminary assessment of accident-tolerant fuels on LWR performance during normal operation and under DB and BDB accident conditions
journal, May 2014
- Ott, L. J.; Robb, K. R.; Wang, D.
- Journal of Nuclear Materials, Vol. 448, Issue 1-3
Screening of advanced cladding materials and UN–U3Si5 fuel
journal, July 2015
- Brown, Nicholas R.; Todosow, Michael; Cuadra, Arantxa
- Journal of Nuclear Materials, Vol. 462
Development of an accident-tolerant fuel composite from uranium mononitride (UN) and uranium sesquisilicide (U3 Si2) with increased uranium loading
journal, April 2016
- Ortega, Luis H.; Blamer, Brandon J.; Evans, Jordan A.
- Journal of Nuclear Materials, Vol. 471
Phase equilibria in the U-Si system from first-principles calculations
journal, October 2016
- Noordhoek, Mark J.; Besmann, Theodore M.; Andersson, David
- Journal of Nuclear Materials, Vol. 479
First-principles investigations of the physical properties of binary uranium silicide alloys
journal, November 2013
- Yang, Jin; Long, Jianping; Yang, Lijun
- Journal of Nuclear Materials, Vol. 443, Issue 1-3
Structural stability and fission product behaviour in U3Si
journal, November 2015
- Middleburgh, S. C.; Burr, P. A.; King, D. J. M.
- Journal of Nuclear Materials, Vol. 466
First-principles investigations on the electronic structures of U3Si2
journal, February 2016
- Wang, Tong; Qiu, Nianxiang; Wen, Xiaodong
- Journal of Nuclear Materials, Vol. 469
Structural chemistry of the neptunium–silicon binary system
journal, February 2003
- Boulet, Pascal; Bouëxière, Daniel; Rebizant, Jean
- Journal of Alloys and Compounds, Vol. 349, Issue 1-2
Magnetic properties of and
journal, May 1992
- Yaar, I.; Fredo, S.; Gal, J.
- Physical Review B, Vol. 45, Issue 17
Magnetic and electronic properties of cubic Np intermetallics
journal, September 1992
- Gal, J.; Yaar, I.; Fredo, S.
- Physical Review B, Vol. 46, Issue 9
Preparation, Identification and Chemical Properties of the Thorium Silicides 1a
journal, October 1956
- Jacobson, E. L.; Freeman, Robert D.; Tharp, A. G.
- Journal of the American Chemical Society, Vol. 78, Issue 19
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
- Zachariasen, W. H.
- Acta Crystallographica, Vol. 2, Issue 2
Crystal structure prediction via particle-swarm optimization
journal, September 2010
- Wang, Yanchao; Lv, Jian; Zhu, Li
- Physical Review B, Vol. 82, Issue 9
CALYPSO: A method for crystal structure prediction
journal, October 2012
- Wang, Yanchao; Lv, Jian; Zhu, Li
- Computer Physics Communications, Vol. 183, Issue 10
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
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
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010
- Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
- The Journal of Chemical Physics, Vol. 132, Issue 15
FINDSYM : program for identifying the space-group symmetry of a crystal
journal, January 2005
- Stokes, Harold T.; Hatch, Dorian M.
- Journal of Applied Crystallography, Vol. 38, Issue 1
First-principles study of ground-state properties of U 2 Mo
journal, January 2014
- Wang, Xin; Cheng, Xiyue; Zhang, Yuting
- Phys. Chem. Chem. Phys., Vol. 16, Issue 48
Structural instability and ground state of the U2Mo compound
journal, November 2015
- Losada, E. L.; Garcés, J. E.
- Journal of Nuclear Materials, Vol. 466
Special points for Brillouin-zone integrations
journal, June 1976
- Monkhorst, Hendrik J.; Pack, James D.
- Physical Review B, Vol. 13, Issue 12, p. 5188-5192
High-throughput electronic band structure calculations: Challenges and tools
journal, August 2010
- Setyawan, Wahyu; Curtarolo, Stefano
- Computational Materials Science, Vol. 49, Issue 2
AFLOW: An automatic framework for high-throughput materials discovery
journal, June 2012
- Curtarolo, Stefano; Setyawan, Wahyu; Hart, Gus L. W.
- Computational Materials Science, Vol. 58
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998
- Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
- Physical Review B, Vol. 57, Issue 3, p. 1505-1509
Method for locating low-energy solutions within
journal, November 2010
- Meredig, B.; Thompson, A.; Hansen, H. A.
- Physical Review B, Vol. 82, Issue 19
First-principles calculations of the ferroelastic transition between rutile-type and -type at high pressures
journal, October 2008
- Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao
- Physical Review B, Vol. 78, Issue 13
First-Principles Determination of the Soft Mode in Cubic
journal, May 1997
- Parlinski, K.; Li, Z. Q.; Kawazoe, Y.
- Physical Review Letters, Vol. 78, Issue 21
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
journal, April 1997
- Gonze, Xavier; Lee, Changyol
- Physical Review B, Vol. 55, Issue 16
Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory
journal, July 2005
- Wu, Xifan; Vanderbilt, David; Hamann, D. R.
- Physical Review B, Vol. 72, Issue 3
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
- Tran, Fabien; Stelzl, Julia; Blaha, Peter
- The Journal of Chemical Physics, Vol. 144, Issue 20
Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991
- Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
- Physical Review B, Vol. 44, Issue 3, p. 943-954
Hybrid functionals based on a screened Coulomb potential
journal, May 2003
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 118, Issue 18
Screened hybrid density functionals applied to solids
journal, April 2006
- Paier, J.; Marsman, M.; Hummer, K.
- The Journal of Chemical Physics, Vol. 124, Issue 15
Thermodynamic modeling of the U–Zr system – A revisit
journal, November 2013
- Xiong, Wei; Xie, Wei; Shen, Chao
- Journal of Nuclear Materials, Vol. 443, Issue 1-3
Correlation and relativistic effects in U metal and U-Zr alloy: Validation of ab initio approaches
journal, December 2013
- Xie, Wei; Xiong, Wei; Marianetti, Chris A.
- Physical Review B, Vol. 88, Issue 23
Thermodynamic evaluation of the Np–Zr system using CALPHAD and ab initio methods
journal, September 2014
- Xiong, Wei; Xie, Wei; Morgan, Dane
- Journal of Nuclear Materials, Vol. 452, Issue 1-3
On the limitations of the DFT+U approach to energetics of actinides
journal, June 2012
- Bajaj, Saurabh; Sevik, Cem; Cagin, Tahir
- Computational Materials Science, Vol. 59
Necessary and sufficient elastic stability conditions in various crystal systems
journal, December 2014
- Mouhat, Félix; Coudert, François-Xavier
- Physical Review B, Vol. 90, Issue 22
GGA+U studies of the early actinide mononitrides and dinitrides
journal, November 2013
- Obodo, K. O.; Chetty, N.
- Journal of Nuclear Materials, Vol. 442, Issue 1-3
First principles LDA + U and GGA + U study of protactinium and protactinium oxides: dependence on the effective U parameter
journal, March 2013
- Obodo, K. O.; Chetty, N.
- Journal of Physics: Condensed Matter, Vol. 25, Issue 14
Structural, vibrational, elastic and topological properties of PaN under pressure
journal, December 2013
- Modak, P.; Verma, Ashok K.; Svane, A.
- Journal of Physics: Condensed Matter, Vol. 26, Issue 3
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
- Zachariasen, W. H.
- Acta Crystallographica, Vol. 5, Issue 1
Structural chemistry and magnetic behavior of binary uranium silicides
journal, April 1992
- Remschnig, K.; Le Bihan, T.; Noël, H.
- Journal of Solid State Chemistry, Vol. 97, Issue 2
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
- Le Bihan, T.; Noël, H.
- Journal of Alloys and Compounds, Vol. 227, Issue 1
Phase equilibria and magnetism in the Mo–Si–U system
journal, January 2001
- Rogl, Peter; Le Bihan, Tristan; Noël, Henri
- Journal of Nuclear Materials, Vol. 288, Issue 1
Phase analyses of silicide or nitride coated U–Mo and U–Mo–Ti particle dispersion fuel after out-of-pile annealing
journal, March 2014
- Kim, Woo Jeong; Palancher, Hervé; Ryu, Ho Jin
- Journal of Alloys and Compounds, Vol. 589
In-pile test results of U-silicide or U-nitride coated U-7Mo particle dispersion fuel in Al
journal, November 2014
- Kim, Yeon Soo; Park, J. M.; Lee, K. H.
- Journal of Nuclear Materials, Vol. 454, Issue 1-3