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Title: Spatially-varying inversion near grain boundaries in MgAl 2 O 4 spinel

Abstract

Atomistic simulations reveal increased cation inversion at grain boundaries in spinel. As the grain size is reduced, the apparent level of inversion in the material will increase as the grain boundaries become an increasing fraction of the material.

Authors:
ORCiD logo [1]; ORCiD logo [2]
  1. Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, USA
  2. Theoretical Division, Los Alamos National Laboratory, Los Alamos, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1606061
Resource Type:
Published Article
Journal Name:
RSC Advances
Additional Journal Information:
[Journal Name: RSC Advances Journal Volume: 10 Journal Issue: 20]; Journal ID: ISSN 2046-2069
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Uberuaga, Blas P., and Perriot, Romain. Spatially-varying inversion near grain boundaries in MgAl 2 O 4 spinel. United Kingdom: N. p., 2020. Web. doi:10.1039/D0RA00700E.
Uberuaga, Blas P., & Perriot, Romain. Spatially-varying inversion near grain boundaries in MgAl 2 O 4 spinel. United Kingdom. doi:10.1039/D0RA00700E.
Uberuaga, Blas P., and Perriot, Romain. Tue . "Spatially-varying inversion near grain boundaries in MgAl 2 O 4 spinel". United Kingdom. doi:10.1039/D0RA00700E.
@article{osti_1606061,
title = {Spatially-varying inversion near grain boundaries in MgAl 2 O 4 spinel},
author = {Uberuaga, Blas P. and Perriot, Romain},
abstractNote = {Atomistic simulations reveal increased cation inversion at grain boundaries in spinel. As the grain size is reduced, the apparent level of inversion in the material will increase as the grain boundaries become an increasing fraction of the material.},
doi = {10.1039/D0RA00700E},
journal = {RSC Advances},
number = [20],
volume = [10],
place = {United Kingdom},
year = {2020},
month = {3}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/D0RA00700E

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Works referenced in this record:

Reduced grain boundary energies in rare-earth doped MgAl2O4 spinel and consequent grain growth inhibition
journal, October 2017


Structure of Spinel
journal, December 1999


A direct determination of cation disorder in MgAl2O4 spinel by ESR
journal, July 1972


Elektrische Quadrupolwechselwirkung von Al27 und Kationenverteilung in Spinell (MgAl2O4)
journal, June 1960

  • Brun, E.; Hafner, S.; Hartmann, P.
  • Die Naturwissenschaften, Vol. 47, Issue 12
  • DOI: 10.1007/BF01210754

Disorder in Pyrochlore Oxides
journal, August 2000


Computer Calculations of the Structure and Energy of High‐Angle Grain Boundaries
journal, June 1971

  • Weins, M. J.; Gleiter, H.; Chalmers, B.
  • Journal of Applied Physics, Vol. 42, Issue 7
  • DOI: 10.1063/1.1660601

The inversion parameter with respect to the space group of MgAl 2 O 4 spinels
journal, May 1976


On the cation distribution of spinels
journal, January 1988

  • Cormack, A. N.; Lewis, G. V.; Parker, S. C.
  • Journal of Physics and Chemistry of Solids, Vol. 49, Issue 1
  • DOI: 10.1016/0022-3697(88)90134-5

Simulations of doped CeO2 at finite dopant concentrations
journal, January 2017


Molecular dynamics modelling of radiation damage in normal, partly inverse and inverse spinels
journal, September 2006

  • Bacorisen, D.; Smith, Roger; Ball, J. A.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 250, Issue 1-2
  • DOI: 10.1016/j.nimb.2006.04.081

Disordering and grain boundaries of (Ni,Fe)Cr 2 O 4 spinels from atomistic calculations
journal, October 2013

  • Chartier, Alain; Golovchuk, Bogdan; Gossé, Stéphane
  • The Journal of Chemical Physics, Vol. 139, Issue 13
  • DOI: 10.1063/1.4822262

DIRECT DETERMINATION OF CATION DISORDER IN MgAl 2 O 4 SPINEL BY HIGH-RESOLUTION 27 Al MAGIC-ANGLE-SPINNING NMR SPECTROSCOPY
journal, June 1985

  • Gobbi, G. C.; Christoffersen, R.; Otten, M. T.
  • Chemistry Letters, Vol. 14, Issue 6
  • DOI: 10.1246/cl.1985.771

Cation disorder in Mg X 2 O 4 ( X = Al, Ga, In) spinels from first principles
journal, July 2012


Size-Induced Structural Disorder Enables Ultrahard Oxides
journal, June 2017

  • Muche, Dereck N. F.; Marple, Maxwell A. T.; Hung, Ivan
  • The Journal of Physical Chemistry C, Vol. 121, Issue 25
  • DOI: 10.1021/acs.jpcc.7b03323

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


First-principles study of cation disordering in Mg Al 2 O 4 spinel with cluster expansion and Monte Carlo simulation
journal, March 2006


Grain Boundaries in Uranium Dioxide: Scanning Electron Microscopy Experiments and Atomistic Simulations: Grain Boundaries in Uranium Dioxide
journal, January 2011


Vacancy migration at the {410}/[001] symmetric tilt grain boundary of MgO: An atomistic simulation study
journal, November 1997


Mechanical behavior of (Ni, Fe)Cr 2 O 4 spinel grain boundaries studied by molecular dynamics simulations
journal, July 2019

  • Van Brutzel, Laurent; Chartier, Alain; Sicaud, Bertrand
  • The Journal of Chemical Physics, Vol. 151, Issue 1
  • DOI: 10.1063/1.5100586

Grain boundary energy, disordering energy and grain growth kinetics in nanocrystalline MgAl2O4 spinel
journal, May 2018


Non-stoichiometry in MgAl 2 O 4 spinel
journal, March 2010


ELNES investigations of the oxygen K-edge in spinels
journal, February 2001


On the structure of twist grain boundaries in ionic oxides
journal, June 1983


Grain boundary influence on displacement cascades in UO2: A molecular dynamics study
journal, July 2008


Disorder-induced transition from grain boundary to bulk dominated ionic diffusion in pyrochlores
journal, January 2017

  • Perriot, Romain; Dholabhai, Pratik P.; Uberuaga, Blas P.
  • Nanoscale, Vol. 9, Issue 20
  • DOI: 10.1039/C7NR01373F

Scalable parallel Monte Carlo algorithm for atomistic simulations of precipitation in alloys
journal, May 2012


Prediction of Rare-Earth A 2 Hf 2 O 7 Pyrochlore Phases
journal, August 2002


First-principles prediction of disordering tendencies in pyrochlore oxides
journal, March 2009


The Structure of Grain Boundaries in Strontium Titanate: Theory, Simulation, and Electron Microscopy
journal, June 2010


Spinel structures: with and without variate atom equipoints
journal, January 1932

  • Barth, Tom. F. W.; Posnjak, E.
  • Zeitschrift für Kristallographie - Crystalline Materials, Vol. 82, Issue 1-6
  • DOI: 10.1524/zkri.1932.82.1.325

The influence of ∑3 twin boundaries on the formation of radiation-induced defect clusters in nanotwinned Cu
journal, June 2011

  • Demkowicz, Michael J.; Anderoglu, Osman; Zhang, Xinghang
  • Journal of Materials Research, Vol. 26, Issue 14
  • DOI: 10.1557/jmr.2011.56

A molecular dynamics approach to grain boundary structure and migration
journal, August 1974


Grain boundaries in ionic crystals
journal, August 1986