DOI: 10.1039/d3cp04690g ISSN: 1463-9076
Phase relations, thermal conductivity and elastic properties of ZrO2 and HfO2 polymorphs at high pressures and temperatures
Dinara N. Sagatova, Nursultan E. Sagatov, Pavel N. Gavryushkin, Sergey F. Solodovnikov- Physical and Theoretical Chemistry
- General Physics and Astronomy
In the present study, P–T phase diagrams of ZrO2 and HfO2 for a wide pressure range were calculated for the first time using DFT. The thermal conductivity and elastic properties of ZrO2 and HfO2 were calculated and compared with the available data.