First principles calculation of thermal expansion coefficients of pure and Cr doped α-alumina crystals

Abstract

We have performed theoretical analysis of thermal expansion behavior of alumina crystals under finite temperature based on first principles phonon state calculations. Liner thermal expansion coefficients of a pure α-alumina crystal have been evaluated based on quasi-harmonic approximation including crystalline anisotropy. The Cr doping effect on the alumina crystal has also been examined and found that the doping can cause a noticeable change on the thermal expansion coefficient. The present results demonstrate that the first principles theoretical approach can be helpful for reproducing or predicting thermal expansion behaviors including dopant effects, which may pave a way for possible control of thermal expansion of materials by doping or alloying.