skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Interfacial structures of spinel crystals with borosilicate nuclear waste glasses from molecular dynamics simulations

Authors:
 [1]; ORCiD logo [1]
  1. Department of Materials Science and Engineering University of North Texas Denton Texas
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1496651
Grant/Contract Number:  
Grant No. DE‐NE0008597
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of the American Ceramic Society
Additional Journal Information:
Journal Name: Journal of the American Ceramic Society Journal Volume: 102 Journal Issue: 8; Journal ID: ISSN 0002-7820
Publisher:
Wiley-Blackwell
Country of Publication:
United States
Language:
English

Citation Formats

Sun, Wei, and Du, Jincheng. Interfacial structures of spinel crystals with borosilicate nuclear waste glasses from molecular dynamics simulations. United States: N. p., 2019. Web. doi:10.1111/jace.16374.
Sun, Wei, & Du, Jincheng. Interfacial structures of spinel crystals with borosilicate nuclear waste glasses from molecular dynamics simulations. United States. doi:10.1111/jace.16374.
Sun, Wei, and Du, Jincheng. Mon . "Interfacial structures of spinel crystals with borosilicate nuclear waste glasses from molecular dynamics simulations". United States. doi:10.1111/jace.16374.
@article{osti_1496651,
title = {Interfacial structures of spinel crystals with borosilicate nuclear waste glasses from molecular dynamics simulations},
author = {Sun, Wei and Du, Jincheng},
abstractNote = {},
doi = {10.1111/jace.16374},
journal = {Journal of the American Ceramic Society},
number = 8,
volume = 102,
place = {United States},
year = {2019},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1111/jace.16374

Save / Share:

Works referenced in this record:

Principles of Pyrex® glass chemistry: structure–property relationships
journal, March 2014

  • Smedskjaer, Morten M.; Youngman, Randall E.; Mauro, John C.
  • Applied Physics A, Vol. 116, Issue 2
  • DOI: 10.1007/s00339-014-8396-1

Molecular Dynamics Study of Silica−Alumina Interfaces
journal, January 1996

  • Blonski, Slawomir; Garofalini, Stephen H.
  • The Journal of Physical Chemistry, Vol. 100, Issue 6
  • DOI: 10.1021/jp951798p

Structure and properties of sodium aluminosilicate glasses from molecular dynamics simulations
journal, July 2013

  • Xiang, Ye; Du, Jincheng; Smedskjaer, Morten M.
  • The Journal of Chemical Physics, Vol. 139, Issue 4
  • DOI: 10.1063/1.4816378

Structure of Spinel
journal, December 1999


Molecular Dynamics Simulation of the Structure and Hydroxylation of Silica Glass Surfaces
journal, September 2005


Refinement of the crystal structure of andalusite
journal, August 1961


Network connectivity in aluminoborosilicate glasses: A high-resolution 11B, 27Al and 17O NMR study
journal, November 2005


Glass Science in the United States: Current Status and Future Directions
journal, January 2014

  • Mauro, John C.; Philip, Charles S.; Vaughn, Daniel J.
  • International Journal of Applied Glass Science, Vol. 5, Issue 1
  • DOI: 10.1111/ijag.12058

Structural Origin of the Thermal and Diffusion Behaviors of Lithium Aluminosilicate Crystal Polymorphs and Glasses
journal, May 2016

  • Ren, Mengguo; Du, Jincheng
  • Journal of the American Ceramic Society, Vol. 99, Issue 8
  • DOI: 10.1111/jace.14292

Structure of Sodium Aluminosilicate Glasses
journal, October 1990


Local ordering and interfacial structure between spinel crystal and aluminosilicate glasses from molecular dynamics simulations
journal, August 2018

  • Sun, Wei; Du, Jincheng
  • International Journal of Applied Glass Science, Vol. 10, Issue 1
  • DOI: 10.1111/ijag.12554

Elastic constants of cubic crystals
journal, December 2014


Local structure of silicate glasses
journal, October 1981

  • Greaves, G. N.; Fontaine, A.; Lagarde, P.
  • Nature, Vol. 293, Issue 5834
  • DOI: 10.1038/293611a0

Topological Principles of Borosilicate Glass Chemistry
journal, November 2011

  • Smedskjaer, Morten M.; Mauro, John C.; Youngman, Randall E.
  • The Journal of Physical Chemistry B, Vol. 115, Issue 44
  • DOI: 10.1021/jp208796b

Elucidating the Effect of Iron Speciation (Fe 2+ /Fe 3+ ) on Crystallization Kinetics of Sodium Aluminosilicate Glasses
journal, April 2016

  • Shaharyar, Yaqoot; Cheng, Justin Y.; Han, Edmund
  • Journal of the American Ceramic Society, Vol. 99, Issue 7
  • DOI: 10.1111/jace.14239

GULP: A computer program for the symmetry-adapted simulation of solids
journal, January 1997

  • Gale, Julian D.
  • Journal of the Chemical Society, Faraday Transactions, Vol. 93, Issue 4
  • DOI: 10.1039/a606455h

An international initiative on long-term behavior of high-level nuclear waste glass
journal, June 2013


Structure and Energetics of Alumina Surfaces Calculated from First Principles
journal, February 1994


Atomistic Structure of Sodium and Calcium Silicate Intergranular Films in Alumina
journal, April 1999

  • Litton, David A.; Garofalini, Stephen H.
  • Journal of Materials Research, Vol. 14, Issue 4
  • DOI: 10.1557/JMR.1999.0192

The Elastic Behaviour of a Crystalline Aggregate
journal, May 1952


Modeling of multicomponent glasses: a review
journal, October 2001


Structural role of ZrO2 and its impact on properties of boroaluminosilicate nuclear waste glasses
journal, June 2018


Turning nuclear waste into glass
journal, February 2015


The medium range structure of sodium silicate glasses: a molecular dynamics simulation
journal, December 2004


Epitaxial strain effects in the spinel ferrites CoFe 2 O 4 and NiFe 2 O 4 from first principles
journal, September 2010


Single-crystal elastic constants of Co-Al and Co-Fe spinels
journal, May 1991

  • Li, Z.; Fisher, E. S.; Liu, J. Z.
  • Journal of Materials Science, Vol. 26, Issue 10
  • DOI: 10.1007/BF02387728

Effects of cation field strength on the structure of aluminoborosilicate glasses: High-resolution 11B, 27Al and 23Na MAS NMR
journal, April 2009


Partial ordering of glass networks adjacent to simulated glass–crystal interfaces
journal, August 2011


Molecular Dynamics Simulations of the Structure and Properties of Low Silica Yttrium Aluminosilicate Glasses
journal, January 2009


Development of empirical potentials for sodium borosilicate glass systems
journal, September 2011


EXAFS study of the coordination environment of aluminum in a series of silica-rich glasses and selected minerals within the Na2OAl2O3SiO2 system
journal, November 1985


The elasticity of MgAl2O4-MnAl2O4 spinels by Brillouin scattering and an empirical approach for bulk modulus prediction
journal, February 2015

  • Bruschini, E.; Speziale, S.; Andreozzi, G. B.
  • American Mineralogist, Vol. 100, Issue 2-3
  • DOI: 10.2138/am-2015-4993

SiO2–Na2O–B2O3 density: A comparison of experiments, simulations, and theory
journal, December 2013


Atomistic Structure of Calcium Silicate Intergranular Films in Alumina Studied by Molecular Dynamics Simulations
journal, August 1997