First principles: Influence different parameters on the coefficient of thermal expansion

Abstract

The role of thermal expansion is becoming increasingly significant for evaluating the potential applications of materials and optimizing their composition. However, current calculations of the coefficient of thermal expansion often show considerable variation due to uncertainties in parameter selection. To address this, we systematically investigated the influence of various parameters on the thermal expansion coefficient using the quasi-harmonic approximation, using TiC as a case study. This study provides a clear and valuable reference for more accurate calculations of the thermal expansion coefficient.