Sagatova Dinara N, Sagatov Nursultan E, Gavryushkin Pavel N, Solodovnikov Sergey F
Nikolaev Institute of Inorganic Chemistry, Novosibirsk, Russian Federation.
Sobolev Institute of Geology and Mineralogy, Novosibirsk, Russian Federation.
Phys Chem Chem Phys. 2023 Dec 13;25(48):33013-33022. doi: 10.1039/d3cp04690g.
In the present study, - phase diagrams of ZrO and HfO for a wide pressure range of 0-150 GPa at 0-2500 K were calculated for the first time using density functional theory with the method of lattice dynamics within the quasi-harmonic approximation. We calculated - conditions for a full sequence of high-pressure transformations, 2/ → → → 6̄2, for both compounds. At low temperatures, these transformations for ZrO are obtained at 7.6 GPa (2/ → ), 13.4 GPa ( → ), and 143 GPa ( → 6̄2), while for HfO similar polymorphic transitions are obtained at 9 GPa (2/ → ), 16 GPa ( → ), and 126 GPa ( → 6̄2), correspondingly. At high temperatures, for both ZrO and HfO the 2/ and structures transform into the 4/ modification. In addition, the thermal conductivity and elastic properties of the ZrO and HfO polymorphs were calculated and compared with the available experimental and theoretical data.
在本研究中，首次使用密度泛函理论并结合准谐近似下的晶格动力学方法，计算了ZrO和HfO在0 - 2500 K温度范围及0 - 150 GPa宽压力范围内的相图。我们计算了这两种化合物完整高压转变序列2/→→→6̄2的条件。在低温下，ZrO的这些转变分别在7.6 GPa（2/→）、13.4 GPa（→）和143 GPa（→6̄2）时发生，而HfO的类似多晶型转变则分别在9 GPa（2/→）、16 GPa（→）和126 GPa（→6̄2）时发生。在高温下，ZrO和HfO的2/和结构都转变为4/变体。此外，还计算了ZrO和HfO多晶型体的热导率和弹性性质，并与现有的实验和理论数据进行了比较。
