First-Principles Study for Phase Diagrams of Cd–Ca and Cd–Y Tsai-Type Approximants Under Pressure
We discuss the crystal structure and phase transitions in the Cd–Ca system by comparing the phase diagram and pressure dependence of the potential energy curves for the rotation of the tetrahedral cores. It turns out that some phase boundaries especially between the cubic phases seem to be well described by the rotation of the tetrahedral cores. Based on this analysis, we predict expected differences in the phase diagram in the Cd–Y system. We also point out the connection between the orientational configurations of the tetrahedral cores and valency of the second element. Furthermore, we also mention the possibility of the binary Cd–Y QC.
KeywordsDensity functional calculation Tsai-type approximant Order–disorder transition Pressure-induced phase transition
Calculations are carried out using supercomputer facilities at ISSP, the University of Tokyo and Yukawa Institute, Kyoto University.
- 13.Nozawa K, unpublished Google Scholar