The influence of Ce element doping on the mechanical properties of ZrO2 ceramic from first-principles calculations

Abstract

Due to its excellent mechanical, thermal, chemical and dielectric properties, zirconia (ZrO₂) is widely used in gas sensors, solid oxide fuel cells, high-durability coatings, catalysts, as well as in mechanical engineering, aerospace and dental fields. Compared with other ceramics, zirconia has excellent wear resistance, and after polishing, zirconia maintains a low surface roughness for a long time. At present, most of the researches on the mechanical properties of ZrO₂ doping are concentrated in the experimental stage, and the first-principle calculations are mainly focused on the optical properties, thermoelectric properties and thermodynamic properties of ZrO₂. Therefore, based on density functional theory, this paper constructs a ZrO₂ model through Materials Studio software, conducts convergence tests on the model, studies the electronic structure and bonding of ZrO₂, calculates the mechanical properties of ZrO₂ after doping different concentrations of CeO₂, and analyzes the effects of doping concentrations on mechanical properties and elastic wave velocity from the atomic scale.