Stability and Mechanical Properties of {AxA′(1-x)}{ByB′(1-y)}O3 Ceramics

摘要: ABO3 ceramics and their alloys form the basis of piezoelectricity based energy harvesting, actuators electromechanical sensing for material health monitoring. Enhancing response is crucial these technological applications. In this study we investigate phase stability, anisotropic mechanical properties various {AxA′(1-x)}{ByB′(1-y)}O3 using ab-initio density functional theory methods. The effects composition, order on structure, energetics, elastic stiffness tensors are systematically investigated within generalized-gradient approximation A, A′=Ba, Sr, Pb, K, Ag; B, B′=Ti, Zr, Nb super cells with 2x2x2 unit cells, unite cubic phase. present work, have used Linear Response Theory as well homogeneous field methods to provide an assessment performance determination properties.