DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Structural and electronic phase transitions of ThS 2 from first-principles calculations

Abstract

Performed a systematic study using first-principles methods of the pressure-induced structural and electronic phase transitions in ThS2, which may play an important role in the next generation nuclear energy fuel technology.

Authors:
 [1];  [2];  [3];  [3];  [2];  [2];  [2];  [4]
  1. East China Normal Univ. (ECNU), Shanghai (China); Chinese Academy of Sciences (CAS), Shanghai (China)
  2. Chinese Academy of Sciences (CAS), Shanghai (China)
  3. East China Normal Univ. (ECNU), Shanghai (China)
  4. Univ. of Nevada, Las Vegas, NV (United States)
Publication Date:
Research Org.:
Univ. of Nevada, Las Vegas, NV (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1332454
Alternate Identifier(s):
OSTI ID: 1328223
Grant/Contract Number:  
NA0001982
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 94; Journal Issue: 13; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Guo, Yongliang, Wang, Changying, Qiu, Wujie, Ke, Xuezhi, Huai, Ping, Cheng, Cheng, Zhu, Zhiyuan, and Chen, Changfeng. Structural and electronic phase transitions of ThS2 from first-principles calculations. United States: N. p., 2016. Web. doi:10.1103/PhysRevB.94.134104.
Guo, Yongliang, Wang, Changying, Qiu, Wujie, Ke, Xuezhi, Huai, Ping, Cheng, Cheng, Zhu, Zhiyuan, & Chen, Changfeng. Structural and electronic phase transitions of ThS2 from first-principles calculations. United States. https://doi.org/10.1103/PhysRevB.94.134104
Guo, Yongliang, Wang, Changying, Qiu, Wujie, Ke, Xuezhi, Huai, Ping, Cheng, Cheng, Zhu, Zhiyuan, and Chen, Changfeng. Fri . "Structural and electronic phase transitions of ThS2 from first-principles calculations". United States. https://doi.org/10.1103/PhysRevB.94.134104. https://www.osti.gov/servlets/purl/1332454.
@article{osti_1332454,
title = {Structural and electronic phase transitions of ThS2 from first-principles calculations},
author = {Guo, Yongliang and Wang, Changying and Qiu, Wujie and Ke, Xuezhi and Huai, Ping and Cheng, Cheng and Zhu, Zhiyuan and Chen, Changfeng},
abstractNote = {Performed a systematic study using first-principles methods of the pressure-induced structural and electronic phase transitions in ThS2, which may play an important role in the next generation nuclear energy fuel technology.},
doi = {10.1103/PhysRevB.94.134104},
journal = {Physical Review B},
number = 13,
volume = 94,
place = {United States},
year = {Fri Oct 07 00:00:00 EDT 2016},
month = {Fri Oct 07 00:00:00 EDT 2016}
}

Journal Article:

Citation Metrics:
Cited by: 5 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

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
  • DOI: 10.1103/PhysRevLett.77.3865

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


Single-Crystal Structures, Optical Absorptions, and Electronic Distributions of Thorium Oxychalcogenides ThOQ (Q = S, Se, Te)
journal, July 2012

  • Koscielski, Lukasz A.; Ringe, Emilie; Van Duyne, Richard P.
  • Inorganic Chemistry, Vol. 51, Issue 15
  • DOI: 10.1021/ic300510x

Projector augmented-wave method
journal, December 1994


First-principles study of ground-state properties and high pressure behavior of ThO2
journal, April 2010


The Refined Structure of ThS2 and the Implications on the Superposition Model Analysis of ThS2: Gd3+ Spin Hamiltonian Parameters
journal, August 1984

  • Amoretti, G.; Calestani, G.; Giori, D. C.
  • Zeitschrift für Naturforschung A, Vol. 39, Issue 8
  • DOI: 10.1515/zna-1984-0809

Sulfurization behavior of thorium dioxide with carbon disulfide
journal, July 2011


Thorium seen as nuclear's new frontier
journal, November 2015


The terrestrial uranium isotope cycle
journal, January 2015

  • Andersen, Morten B.; Elliott, Tim; Freymuth, Heye
  • Nature, Vol. 517, Issue 7534
  • DOI: 10.1038/nature14062

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


Thermoelectric properties of prepared by CS2 sulfurization
journal, December 2012


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


Unraveling Convoluted Structural Transitions in SnTe at High Pressure
journal, March 2013

  • Zhou, Dan; Li, Quan; Ma, Yanming
  • The Journal of Physical Chemistry C, Vol. 117, Issue 10
  • DOI: 10.1021/jp4008762

Crystal structures and elastic properties of superhard Ir N 2 and Ir N 3 from first principles
journal, August 2007


Synthesis and Sintering of Cerium(III) Sulfide Powders
journal, January 1998


First-principle study of B1-like thorium carbide, nitride and oxide
journal, July 2006


High-pressure crystal structure of thorium disulfide and diselenide and uranium disulfide
journal, September 1995


Global Structural Optimization of Tungsten Borides
journal, March 2013


Anomalous Stress Response of Ultrahard WB n Compounds
journal, October 2015


First-principle study on structural and electronic properties of CeO 2 and ThO 2 under high pressures
journal, May 2013


Superhard BC 3 in Cubic Diamond Structure
journal, January 2015


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


Equation of state and thermodynamic parameters of NaCl to 300 kbar in the high-temperature domain
journal, January 1986


Phonon spectrum, thermodynamic properties, and pressure-temperature phase diagram of uranium dioxide
journal, September 2013


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


Phonon spectrum, mechanical and thermophysical properties of thorium carbide
journal, June 2013


Behavior of actinide dioxides under pressure:  U O 2 and Th O 2
journal, July 2004


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
  • DOI: 10.1103/PhysRevB.13.5188

Sulfurization of rare-earth oxides with CS2
journal, February 2008


Separation of Thorium and Uranium by Sulfide Method
journal, January 2011


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


Ground-state properties and high-pressure behavior of plutonium dioxide: Density functional theory calculations
journal, October 2010


Crystal Stability and the Theory of Ferroelectricity
journal, November 1959


Observations on the systems Th-S, Th-Se and Th-Te
journal, January 1960

  • Graham, J.; McTaggart, Fk
  • Australian Journal of Chemistry, Vol. 13, Issue 1
  • DOI: 10.1071/CH9600067

Predicted Novel High-Pressure Phases of Lithium
journal, January 2011


Preparation and Properties of the Sulfides of Thorium and Uranium 2
journal, September 1950

  • Eastman, E. D.; Brewer, Leo; Bromley, LeRoy A.
  • Journal of the American Chemical Society, Vol. 72, Issue 9
  • DOI: 10.1021/ja01165a051

Substitutional Alloy of Bi and Te at High Pressure
journal, April 2011


Preparation of R2S3 (R: La, Pr, Nd, Sm) powders by sulfurization of oxide powders using CS2 gas
journal, July 2004


Generating the Option of a Two-Stage Nuclear Renaissance
journal, August 2010


Pressure-induced phase transition in ThO 2 and PuO 2
journal, April 1990


The mean composition of ocean ridge basalts: MEAN MORB
journal, March 2013

  • Gale, Allison; Dalton, Colleen A.; Langmuir, Charles H.
  • Geochemistry, Geophysics, Geosystems, Vol. 14, Issue 3
  • DOI: 10.1029/2012GC004334

Pressure-induced group-subgroup phase transitions and post-cotunnite phases in actinide dioxides
journal, February 2012


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


Pressure-induced cation-cation bonding in V 2 O 3
journal, October 2015


A new phase of ThC at high pressure predicted from a first-principles study
journal, August 2015


Thorium fuel has risks
journal, December 2012

  • Ashley, Stephen F.; Parks, Geoffrey T.; Nuttall, William J.
  • Nature, Vol. 492, Issue 7427
  • DOI: 10.1038/492031a

Works referencing / citing this record:

Discovery of pressure‐induced monoclinic to monoclinic phase transition above 60 GPa in single crystal NaAlSi 2 O 6 jadeite
journal, January 2020

  • Fei, Ge; Song, Jingyan; Chen, Xin
  • Journal of Raman Spectroscopy, Vol. 51, Issue 5
  • DOI: 10.1002/jrs.5837

New two-dimensional V-V binary compounds with a honeycomb-like structure: a first-principles study
journal, March 2018