First-Principles Study on the Mechanical Properties of Gd-Doped BCZT Ceramics

Due to their remarkable piezoelectric characteristics, (BaCa)(ZrTi)O3 (BCZT) ceramics exhibit vast potential for being employed in cutting-edge electromechanical apparatus. Extensive experimental studies have been conducted better meet the practical needs of BCZT-based materials, focusing on mechanical performance. However, there is a serious lack research theoretical computational aspects. Here, first-principles calculations were utilized evaluate properties BCZT-xGd ceramics. The structural models established using virtual crystal approximation (VCA) method. investigated compounds demonstrate and strength, as evidenced by negative formation energies adherence Born stability criteria. Compared pure BCZT, substitution Gd leads significant enhancement system’s elasticity stiffness. BCZT-0.05Gd with B-site doping demonstrates highest level Vicker’s hardness (HV), noteworthy observation that inclusion concomitantly augments its machinability Upon incorporation element, anisotropic systems gradually transitions into isotropic elasticity, which favors more uniform stress distribution consequently reduces sensitivity propagation microcracks. These results indicate exhibits application systems.