Simulation of ion transport in layered cuprate La{sub 2}SrCu{sub 2}O{sub 6}

Journal Article · Mon Mar 15 00:00:00 EDT 2010 · Crystallography Reports

DOI:https://doi.org/10.1134/S1063774510020185· OSTI ID:22051221

Galin, M Z; Mazo, G N ^[1]

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1. Moscow State University (Russian Federation)

Oxygen diffusion in layered cuprate La{sub 2}SrCu{sub 2}O{sub 6} has been simulated by the molecular dynamics method in the temperature range of 300-2500 K. The lattice is found to transform at temperatures above 1550 K; this transformation is accompanied by a change in the pair correlation functions. The abrupt change in the oxygen diffusion coefficient in the range of 1500-1550 K may indicate the presence of a phase transition to the superionic state. The motion of oxygen anions could be traced at the microscopic level. It has been proven for the first time that the La{sub 2}SrCu{sub 2}O{sub 6} crystal lattice allows, along with displacements of O1 ions within the CuO{sub 2} layer, their migration from the crystallographic positions to the intermediate unoccupied O3 positions. The motion of O2 anions is also fairly complicated: they move not only in their layer over the O2 positions but they also jump to the neighboring layer to occupy the O1 positions. The oxygen diffusion coefficient in layered cuprate La{sub 2}SrCu{sub 2}O{sub 6} exceeds that in cuprates with perovskite structure and structure of the K{sub 2}NiF{sub 4} type (at the same temperatures), which indicates that this material has good prospects for electrodes with mixed ionic-electronic conductivity.

• OSTI ID: 22051221
• Journal Information: Crystallography Reports, Vol. 55, Issue 2; Other Information: Copyright (c) 2010 Pleiades Publishing, Ltd.; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7745
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ANIONS
COPPER OXIDES
CORRELATION FUNCTIONS
CRYSTAL LATTICES
CRYSTALLOGRAPHY
CUPRATES
DIFFUSION
LANTHANUM COMPOUNDS
LAYERS
MOLECULAR DYNAMICS METHOD
PEROVSKITE
PHASE TRANSFORMATIONS
SIMULATION
STRONTIUM COMPOUNDS
TEMPERATURE RANGE 0273-0400 K
TEMPERATURE RANGE 0400-1000 K
TEMPERATURE RANGE 1000-4000 K