Prediction of Transport Properties of New Functional Materials
Based on LanthanumStrontium Cuprates: Molecular
Mechanics Calculations

A. K. Ivanov-Shits^{a, z}, G. N. Mazo^b, S. N. Savvin^b, S. N. Putilin^b, and A. S. Samokhin^b

^a Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow, 117333 Russia

^b Department of Chemistry, Moscow State University, Moscow, Russia

Received September 26, 2007

Abstract—The method of molecular dynamics is used for prediction of properties of new functional materials
based on lanthanum–strontium cuprates La_{2 x}Sr_xCuO₄ as new materials of the solid state ionics. The most
interesting phases are synthesized to test the obtained calculation data and their electrophysical and thermome-
chanical characteristics are studied. It is shown that the high values of the oxygen diffusion coefficients are
obtained in the La_{2 x}Sr_xCuO₄ solid solutions with a high replacement degree of Sr La (up to x = 1). The
calculated values of lattice cell parameters, thermal expansion coefficients and oxygen diffusion coefficients
agree with the experimental data. The observed anisotropy of anionic transport for all the studied compositions
corresponds to the regularities of crystal structure of complex oxides. Using the molecular dynamics method
allows tracing the contribution of separate types of oxygen ions (equatorial and apical) into ionic transport at
the microscopic level and also confirming directly that oxygen diffusion occurs according to the usual jump
mechanism, mainly in (CuO₂) layers.

Key words: oxygen diffusion, lanthanum–strontium cuprates, molecular dynamics

DOI: 10.1134/S1023193508120082

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