Dislocations in SrTiO3: easy to reduce but not so fast for oxygen transport

Journal of the American Chemical Society
Dario MarrocchelliBilge Yildiz

Abstract

The effect of dislocations on the chemical, electrical and transport properties in oxide materials is important for electrochemical devices, such as fuel cells and resistive switches, but these effects have remained largely unexplored at the atomic level. In this work, by using large-scale atomistic simulations, we uncover how a ⟨100⟩{011} edge dislocation in SrTiO3, a prototypical perovskite oxide, impacts the local defect chemistry and oxide ion transport. We find that, in the dilute limit, oxygen vacancy formation energy in SrTiO3 is lower at sites close to the dislocation core, by as much as 2 eV compared to that in the bulk. We show that the formation of a space-charge zone based on the redistribution of charged oxygen vacancies can be captured quantitatively at atomistic level by mapping the vacancy formation energies around the dislocation. Oxide-ion diffusion was studied for a low vacancy concentration regime (ppm level) and a high vacancy concentration regime (up to 2.5%). In both cases, no evidence of pipe-diffusion, i.e., significantly enhanced mobility of oxide ions, was found as determined from the calculated migration barriers, contrary to the case in metals. However, in the low vacancy concentration regime, the v...Continue Reading

References

Dec 31, 2005·Physical Review Letters·C L JiaK Urban
Oct 24, 2006·Nature Materials·William A CurtinLouis G Hector
Jan 3, 2007·Nature Materials·R Ramesh, Nicola A Spaldin
Mar 22, 2008·Science·Marc LegrosT John Balk
Oct 30, 2009·Physical Chemistry Chemical Physics : PCCP·Roger A De Souza
Mar 2, 2010·Nature Materials·Alvin L-S ChuaAdrian P Sutton
Mar 27, 2010·Science·J Mannhart, D G Schlom
Nov 19, 2011·Science·Eric D Wachsman, Kang Taek Lee
Nov 28, 2013·Journal of the American Chemical Society·Keith P McKenna
Dec 10, 2013·Journal of the American Chemical Society·Sahar FarmaneshJeffrey D Rimer
Dec 10, 2013·Physical Review Letters·Chungwei Lin, Alexander A Demkov
Mar 25, 2014·Physical Chemistry Chemical Physics : PCCP·Mario BurbanoGraeme W Watson
Apr 15, 2014·Journal of the American Chemical Society·Lifen WangXuedong Bai
May 3, 2014·Nature Communications·Peng GaoXiaoqing Pan
Jul 10, 2014·Nature Communications·Zhuoluo A FengWilliam C Chueh
May 17, 2013·Physical Review Letters·J HinterbergR A De Souza
Sep 24, 2014·Nature Communications·Pratik P DholabhaiBlas P Uberuaga
Sep 30, 2014·Nanoscale·Veronika MetlenkoRoger A De Souza
Oct 16, 2014·Scientific Reports·M J D Rushton, A Chroneos
Dec 17, 2014·Physical Chemistry Chemical Physics : PCCP·Tam Mayeshiba, Dane Morgan

❮ Previous
Next ❯

Citations

Apr 29, 2016·ACS Applied Materials & Interfaces·Stephan P Waldow, Roger A De Souza
Jan 10, 2017·Physical Chemistry Chemical Physics : PCCP·Jiajie CenAlexander Orlov
Nov 14, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Andreas HerklotzHo Nyung Lee
Aug 31, 2017·Reports on Progress in Physics·Yun-Yi PaiJeremy Levy
Aug 19, 2017·Physical Chemistry Chemical Physics : PCCP·Pratik P DholabhaiBlas Pedro Uberuaga
Dec 5, 2018·Advanced Materials·Francesco ChiabreraAlbert Tarancón
Jun 9, 2016·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Shi-Tong ZhangXue Duan
May 14, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Juliane HanzigDirk C Meyer
Jul 14, 2018·Physical Review Letters·Peng GaoYuichi Ikuhara
Feb 23, 2019·Scientific Reports·Christian RodenbücherKrzysztof Szot
May 26, 2018·Physical Chemistry Chemical Physics : PCCP·Henning SchraknepperRoger A De Souza
Feb 10, 2018·Reports on Progress in Physics·Yun-Yi PaiJeremy Levy
Mar 10, 2017·ACS Applied Materials & Interfaces·Jiaying WangStephen S Nonnenmann
Oct 31, 2020·The Journal of Physical Chemistry Letters·Thomas LinkerPriya Vashishta
Sep 11, 2018·Chemistry of Materials : a Publication of the American Chemical Society·Aruppukottai M SaranyaAlbert Tarancón
Aug 17, 2019·ACS Applied Materials & Interfaces·Feridoon AzoughRobert Freer

❮ Previous
Next ❯

Related Concepts

Related Feeds

Cell Migration

Cell migration is involved in a variety of physiological and pathological processes such as embryonic development, cancer metastasis, blood vessel formation and remoulding, tissue regeneration, immune surveillance and inflammation. Here is the latest research.