Milman Victor, Perlov Alexander, Refson Keith, Clark Stewart J, Gavartin Jacob, Winkler Bjoern
Accelrys, 334 Science Park, Cambridge CB4 0WN, UK.
J Phys Condens Matter. 2009 Dec 2;21(48):485404. doi: 10.1088/0953-8984/21/48/485404. Epub 2009 Nov 6.
We present the results of a plane wave based density functional study of the structure and properties of tetragonal zirconia in the range of pressures from 0 to 50 GPa. We predict a transition to a fluorite-type cubic structure at 37 GPa which is likely to be of a soft mode origin and is accompanied by a power law decrease of the frequency of the Raman-active A(1g) mode. A detailed study of the pressure effect on phonon modes is given, including theoretical Raman spectra and their pressure dependence. Our results provide a consistent picture of the pressure-induced phase transition in tetragonal zirconia.
我们展示了基于平面波的密度泛函研究结果，该研究针对四方氧化锆在0至50吉帕压力范围内的结构和性质。我们预测在37吉帕时会转变为萤石型立方结构，这可能源于软模，并且伴随着拉曼活性A(1g)模频率的幂律下降。给出了对声子模式压力效应的详细研究，包括理论拉曼光谱及其压力依赖性。我们的结果为四方氧化锆中压力诱导的相变提供了一个连贯的图景。
