Oxygen diffusion in Sr0.75Y0.25CoO2.625: A molecular dynamics study

被引：68

作者：

Rupasov, D. ^{[1
,3
]}

Chroneos, A. ^{[3
]}

Parfitt, D. ^{[3
]}

Kilner, J. A. ^{[3
]}

Grimes, R. W. ^{[3
]}

Istomin, S. Ya. ^{[2
]}

Antipov, E. V. ^{[2
]}

机构：

[1] Moscow MV Lomonosov State Univ, Dept Mat Sci, Moscow 119991, Russia

[2] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119991, Russia

[3] Univ London Imperial Coll Sci Technol & Med, Dept Mat, London SW7 2AZ, England

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 17期

基金：

英国工程与自然科学研究理事会;

关键词：

diffusion; molecular dynamics method; strontium compounds; yttrium compounds; COMPUTER-SIMULATION; TRANSPORT; PEROVSKITE; MECHANISMS;

D O I：

10.1103/PhysRevB.79.172102

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Oxygen diffusion in Sr0.75Y0.25CoO2.625 is investigated using molecular dynamics simulations in conjunction with an established set of Born model potentials. We predict an activation energy of diffusion for 1.56 eV in the temperature range of 1000-1400 K. We observe extensive disordering of the oxygen ions over a subset of lattice sites. Furthermore, oxygen ion diffusion both in the a-b plane and along the c axis requires the same set of rate-limiting ion hops. It is predicted that oxygen transport in Sr0.75Y0.25CoO2.625 is therefore isotropic.

引用

页数：4

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