The impact of chemical order on defect transport in mixed pyrochlores

Uberuaga, Blas P.; Perriot, Romain Thibault; Pilania, Ghanshyam

doi:10.1039/C8CP07597B

Title: The impact of chemical order on defect transport in mixed pyrochlores

Abstract

Using temperature accelerated dynamics, an accelerated molecular dynamics method, we examine the relationship between composition and cation ordering and defect transport in the mixed pyrochlore Gd₂(Ti_1-xZr_x)₂O₇, using the oxygen vacancy as a representative defect structure. In this study, we find that the nature of transport is very sensitive to the cation structure, transitioning, as a function of composition, from three-dimensional migration to two-dimensional to pseudo-one-dimensional to becoming essentially immobile before reverting back to three-dimensional as the Zr content is increased. The rates of migration are also affected by the cation structure in the various compositions. This behavior is driven by the connectivity of Ti polyhedra in the material, with more extensive networks of Ti ions leading to a greater ability of the vacancy to traverse the material. In conclusion, our results indicate that the nature of transport is dictated by the cation structure of the material and that, conversely, the cation structure could be used to control transport and potentially other functionalities in mixed pyrochlores.

Authors:

^[1];

^[1]

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

Publication Date:: Tue Feb 19 00:00:00 EST 2019

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

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

OSTI Identifier:: 1499367

Alternate Identifier(s):: OSTI ID: 1497426

Report Number(s):: LA-UR-19-21430
Journal ID: ISSN 1463-9076; PPCPFQ

Grant/Contract Number:: 89233218CNA000001

Resource Type:: Accepted Manuscript

Journal Name:: Physical Chemistry Chemical Physics. PCCP

Additional Journal Information:: Journal Volume: 21; Journal Issue: 11; Journal ID: ISSN 1463-9076

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Uberuaga, Blas P., Perriot, Romain Thibault, and Pilania, Ghanshyam. The impact of chemical order on defect transport in mixed pyrochlores.  United States: N. p., 2019. 
Web.  doi:10.1039/C8CP07597B.

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                    Uberuaga, Blas P., Perriot, Romain Thibault, & Pilania, Ghanshyam. The impact of chemical order on defect transport in mixed pyrochlores.  United States.  https://doi.org/10.1039/C8CP07597B

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                    Uberuaga, Blas P., Perriot, Romain Thibault, and Pilania, Ghanshyam. Tue .  
"The impact of chemical order on defect transport in mixed pyrochlores".  United States.  https://doi.org/10.1039/C8CP07597B.  https://www.osti.gov/servlets/purl/1499367.

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@article{osti_1499367,

  title        = {The impact of chemical order on defect transport in mixed pyrochlores},

  author       = {Uberuaga, Blas P. and Perriot, Romain Thibault and Pilania, Ghanshyam},

  abstractNote = {Using temperature accelerated dynamics, an accelerated molecular dynamics method, we examine the relationship between composition and cation ordering and defect transport in the mixed pyrochlore Gd2(Ti1-xZrx)2O7, using the oxygen vacancy as a representative defect structure. In this study, we find that the nature of transport is very sensitive to the cation structure, transitioning, as a function of composition, from three-dimensional migration to two-dimensional to pseudo-one-dimensional to becoming essentially immobile before reverting back to three-dimensional as the Zr content is increased. The rates of migration are also affected by the cation structure in the various compositions. This behavior is driven by the connectivity of Ti polyhedra in the material, with more extensive networks of Ti ions leading to a greater ability of the vacancy to traverse the material. In conclusion, our results indicate that the nature of transport is dictated by the cation structure of the material and that, conversely, the cation structure could be used to control transport and potentially other functionalities in mixed pyrochlores.},

  doi          = {10.1039/C8CP07597B},

  journal      = {Physical Chemistry Chemical Physics. PCCP},

  number       = 11,

  volume       = 21,

  place        = {United States},

  year         = {Tue Feb 19 00:00:00 EST 2019},

  month        = {Tue Feb 19 00:00:00 EST 2019}

}

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Title: The impact of chemical order on defect transport in mixed pyrochlores

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MPInterfaces: A Materials Project based Python tool for high-throughput computational screening of interfacial systems
journal, September 2016

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

Interstitial and vacancy mediated transport mechanisms in perovskites: A comparison of chemistry and potentials
journal, December 2013

Distortion-stabilized ordered structures in A2BB’O7 mixed pyrochlores
journal, January 2019

Spin Ice State in Frustrated Magnetic Pyrochlore Materials
journal, November 2001

Synthesis and Characterization of New AA ′ B WO ₆ Perovskites Exhibiting Simultaneous Ordering of A -Site and B -Site Cations
journal, December 2007

Radiation effects in crystalline ceramics for the immobilization of high-level nuclear waste and plutonium
journal, June 1998

Influence of thermally induced oxygen order on mobile ion dynamics in ${Gd}_{2} {({Ti}_{0.65} {Zr}_{0.35})}_{2} O_{7}$
journal, May 2007

A2B′B″O6 perovskites: A review
journal, May 2015

Oxygen ion conduction and structural disorder in conductive oxides
journal, December 1994

The effect of homovalent A-site substitutions on the ionic conductivity of pyrochlore-type Gd2Zr2O7
journal, January 2009

Probing disorder in isometric pyrochlore and related complex oxides
journal, February 2016

Diffusion and transformation kinetics of small Helium clusters in bulk Tungsten
text, January 2014

Exploring the Chemistry of Low‐Temperature Ignition by Pressure‐Accelerated Dynamics
journal, January 2020