Elsevier, Computational Materials Science, (122), p. 139-145
DOI: 10.1016/j.commatsci.2016.05.015
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We systematically investigate the mechanical and thermal properties of the P63cm hexagonal perovskites with composition A3+B3+O3 for potential use in thermal barrier coatings. In spite of the structural anisotropy, the elastic constants are essentially isotropic. The thermal expansion is, however, strongly anisotropic, while the thermal conductivity is relatively isotropic. The thermal conductivities of the hexagonal perovskites are much larger than those of the orthorhombic perovskites.