Journal
PHYSICAL REVIEW B
Volume 79, Issue 18, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.184101
Keywords
ab initio calculations; amorphisation; lattice dynamics; phase transformations; Raman spectroscopy; rubidium compounds; synchrotron radiation; X-ray diffraction
Funding
- EPSRC-GB [EP D07357X]
- MCYT of Spain [MAT2007-65990-C03-03, CSD2007-00045]
- Engineering and Physical Sciences Research Council [EP/D504872/1] Funding Source: researchfish
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The type-I clathrate Rb6.15Si46 with partly empty cage sites has been studied up to 36 GPa using Raman spectroscopy, synchrotron x-ray diffraction in diamond-anvil cells, and ab initio total-energy and lattice-dynamics calculations. A first phase transition is observed at 13 +/- 1 GPa and a volume collapse transition within the clathrate structure is then observed at 24 +/- 1 GPa. Pressure-induced amorphization into a high-density amorphous (HDA) state occurs above P=33 +/- 1 GPa. The HDA form transforms into a low-density amorphous polymorph during decompression. During the compression study using angle dispersive synchrotron x-ray diffraction techniques we measured bulk modulus parameters for rocksalt-structured TaO, included adventitiously in the clathrate sample [K-0=293(3) GPa and K-0(')=5.4(3)].
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