The impact of chemical order on defect transport in mixed pyrochlores

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

doi:10.1039/C8CP07597B

The impact of chemical order on defect transport in mixed pyrochlores

Journal Article · Mon Feb 18 23:00:00 EST 2019 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C8CP07597B· OSTI ID:1499367

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

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.

View Accepted Manuscript (DOE)

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

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

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1499367

Alternate ID(s):: OSTI ID: 1497426

Report Number(s):: LA-UR--19-21430

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 11 Vol. 21; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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