Ab initio Study of the Pressure-induced Phase Transition between B-type and A-type of Ln2O3
Ab initio energetic calculations based on the density functional theory (DFT) and the projector augmented wave potentials method (PAW) have been carried out to determine the pressures of the transitions between A-type (monoclinic) and B-type (hexagonal) rare earth sesquioxides Ln2O3 (where Ln= Sm-Lu, Y, and Sc). The total energies as a function of the volume of the unit cell without external pressure have been calculated for the A- and B-type Ln2O3. The transition pressure was derived according to the common tangent line between the A- and B-type total energy curves. Additionally, the Gibbs energies of Ln2O3 as a function of the external pressure have also been calculated. The results of the transition pressures derived from these two approaches are consistent. The calculated values reasonably agree with the available experimental results, and valuable data were afforded to the compound, for which no experimental data is available. The transition pressure decreases with increasing the Ln3+-cation radius.
rare earth sesquioxides oxide ceramics ab initio calculation pressure-induced phase transition equation of state.
Wu Bo Wang Chong Zinkevich Matvei Aldinger Fritz
Max-Planck-lnstitut für Metallforschung und Institut für Nichtmetallische Anorganische Materialien der Universit(a)t Stuttgart, Heisenbergstrasse 3,70569 Stuttgart, Germany
国际会议
厦门
英文
36-39
2006-11-08（万方平台首次上网日期，不代表论文的发表时间）