High-pressure phase transformation of the silicon clathrate Si<sub>136</sub>
Ganesh K Ramachandran; Paul F McMillan; Sudip K Deb; Maddury Somayazulu; Jan Gryko; Jianjun Dong; Otto F Sankey
Журнал:
Journal of Physics: Condensed Matter
Дата:
2000-05-01
Аннотация:
The compressional behaviour of a new expanded form of silicon, the cubic Si<sub>136</sub> clathrate, is studied by energy dispersive x-ray diffraction in a diamond anvil cell experiment. The ambient temperature bulk modulus and its pressure derivative are determined to be K<sub>0</sub> = 90(3) GPa and K<sub>0</sub>' = 5.2(8), in agreement with LDA theoretical calculations. At pressures between 8 and 10 GPa, the structure transforms into the thermodynamically stable β-Sn phase. This behaviour is analogous to that of diamond-structured silicon. However, the metastable transition from Si<sub>136</sub> to the β-Sn structure should occur at a much lower pressure (3-4 GPa), from consideration of free energy-pressure relations. The observation can be related to the absence of a convenient low-energy pathway for the IV- to VI-fold coordination change involved in the transition from Si<sub>136</sub> to β-Sn.
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