Anisotropic thermal properties in orthorhombic perovskites

• Published in: Journal of materials science Vol. 45; no. 1; pp. 168 - 176
• Main Authors: Steele, B., Burns, A. D., Chernatynskiy, A., Grimes, R. W., Phillpot, S. R.
• Format: Journal Article
• Language: English
• Published: New York Springer US 2010; Springer; Springer Nature B.V
• Subjects: Anisotropy; Characterization and Evaluation of Materials; Classical Mechanics; Crystallography and Scattering Methods; Crystals; Deviation; Elastic anisotropy; Elastic properties; Electric properties; Encapsulation; Fuel cell industry; Fuel cells; Materials Science; Parents; Perovskite; Perovskites; Polymer Sciences; Simulation; Solid Mechanics; Structure; Thermal conductivity; Thermal expansion; Thermal properties; Thermodynamic properties; Tolerances; LaFeO3; Tolerance Factor; Perovskite; Thermal Conductivity; Thermal Expansion Tensor
• ISSN: 0022-2461; 1573-4803
• DOI: 10.1007/s10853-009-3912-y

The structure, elastic properties, thermal expansion, and thermal conductivity of the orthorhombic-structured A
3+
B
3+
O
3
perovskites are determined using atomistic simulations with classical potentials. When considered as pseudo-cubic monoclinic systems, they show relatively small deviations in structure and properties from their cubic perovskite parent phase. The variations in properties are shown to be related to the magnitude of the tilting of the BO
6
octahedra, which in turn is related to the relative sizes of the A and B ions, as encapsulated in the tolerance factor.