A DFT study of thermal effects on the elastic properties of ZrO2nanosheet

Abstract

Zirconia (ZrO2) as an important ceramic material has widespread potential applications in various fields of nanotechnology such as solid-state electrolytes, electro-optical materials, structural materials and etc. In the present investigation, density functional theory (DFT) calculations using quasi-harmonic approximation (QHA) are carried out to predict the influence of temperature change on the elastic properties of a monolayer ZrO2nanosheet. To this end, the exchange−correlation functional is approximated based on the generalized gradient approximation with the Perdew− Burke−Ernzerhof flavor. Firstly, it is indicated that the temperature change has a small influence on the elastic properties of a monolayer ZrO2nanosheet. Nevertheless, by increasing the value of temperature, it is revealed that in an overall view, the Young's modulus of structure decreases, but the bulk modulus of structure increases. Additionally, it is observed that for a specific temperature range, the value of Young's modulus of ZrO2nanosheet is more sensitive to the temperature change than its bulk modulus. Furthermore, it is revealed that the reduction in the Young's modulus and the increment in the bulk modulus due to temperature change is only about 1 Pa, so the increase in the motion of phonons because of higher temperatures does not lead to a considerable influence on the elastic properties of a monolayer ZrO2nanosheet. © 2016 Elsevier B.V.