First-principles study on the thermodynamic and thermoelastic properties of pyrophyllite at high temperatures

Pyrophyllite [Al2Si4O10(OH)2] is mainly used in the field of refractories and super-hard materials due to its excellent thermal properties such as good heat resistance, stable chemical properties and crystal structure stability during heating. However, its thermodynamic properties have rarely been fully described at the atomic scale. In this study, the thermodynamic and thermoelastic properties of pyrophyllite are reported in detail, based on...