Impacts of first principles calculations in engineering ceramics

抄録

With rapid progress of high performance computers and algorithm, we are now capable to obtain physical properties and thermodynamical quantities of substances through first principles calculations with the accuracy comparable to experiments. Here, the author makes a short review of our works related to the use of first principles calculations for the study of engineering ceramics. It includes 1) chemical bonding of SiAlONs and solute arrangements, 2) phonon calculations and related properties, 3) theoretical lattice thermal conductivity, 4) cluster-expansion method to study solid solution and order/disorder phenomena, and 5) materials informatics approach for discovery of low thermal conductivity materials.