Application of Ab Initio Methods in the Development of Advanced Technical Ceramics

A significant need exists to develop materials not only capable of providing desired electronic and mechanical properties but also survival at extreme temperatures during service and device fabrication, such as co-firing. Computational methods offers an efficient and systematic manner to design new materials and guide their development. As an example computational -based material approaches can be used to determine the suitability of a given materials as a practical thermoelectric for energy harvesting. In this presentation examples are given of applications to relevant technical ceramics such as thermoelectrics, dielectrics, and magnetic systems. The calculation were based on density functional theory and carried out with norm conserving and projector augmented wave (PAW) methods using commercial codes Materials Studio ( Biovia, Inc) with the Cambridge Serial Total Energy Package (CASTEP) and MedeA (Materials Design Inc.) utilizing the Vienna Ab-initio Simulation Package (VASP) as the respective computational engines. This study makes predictions of relevant technical properties of ceramic materials.