|About this Abstract
||Materials Science & Technology 2019
||Ceramics and Glasses Simulations and Machine Learning
||The Thermophysical Properties of TcO2
||Hong Zhong, Jason M Lonergan, John S McCloy, Scott P Beckman
|On-Site Speaker (Planned)
First-principles data is used within the quasiharmonic approximation to predict the thermophysical properties of TcO2. The Debye-Grűneisen approximation is applied along with empirical corrections to the well-known exchange-correlation error. The results indicate that TcO2 is a relatively stiff material with bulk modulus higher than most of other rutile-type oxides. The Debye temperature of TcO2 falls somewhere in between TiO2 (790 K) and Al2O3 (950 K). The volumetric thermal expansion coefficients of TcO2 at ambient conditions is around 1.48 × 10-5/K, which is close to those of other rutile-type oxides GeO2, SnO2, and SiO2. The room temperature constant pressure heat capacity of TcO2 is slightly higher than those of CaO, SiO2, and BaO but lower than those of GeO2, MnO2, TiO2, and ReO2. This work represents the first time many of the thermophysical properties of TcO2 have been reported either experimentally or computationally.