Sternik M, Parlinski K
Institute of Nuclear Physics, Polish Academy of Sciences, Radzikowskiego 152, 31-342 Kraków, Poland.
J Chem Phys. 2005 Feb 8;122(6):064707. doi: 10.1063/1.1849157.
First principles calculations of the phonon dispersion relations and the phonon density of states for three zero-pressure zirconia phases are presented. The phonon dispersion relations of the tetragonal and monoclinic phases do not exhibit the imaginary frequencies, contrary to the cubic phase for which the imaginary soft mode is seen. For tetragonal and monoclinic phases the free energies versus temperature are calculated in harmonic approximation. They cross at 1560 K indicating the phase transition.
本文给出了三种零压力氧化锆相的声子色散关系和声子态密度的第一性原理计算结果。与出现虚软模的立方相不同，四方相和单斜相的声子色散关系没有出现虚频率。对于四方相和单斜相，在简谐近似下计算了自由能随温度的变化。它们在1560K处相交，表明发生了相变。
