期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 27, 期 10, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/27/10/105103
关键词
high pressure; liquid structure; aluminosilicates; diamond anvil cell; diffraction; synchrotron; non-crystalline
资金
- European Research Council under the European Community [259649]
- German Research Foundation DFG [JA 1469/4-1]
The high pressure structure of liquid and glassy anorthite (CaAl2Si2O8) and calcium aluminate (CaAl2O4) glass was measured by using in situ synchrotron x-ray diffraction in a diamond anvil cell up to 32.4(2) GPa. The results, combined with ab initio molecular dynamics and classical molecular dynamics simulations using a polarizable ion model, reveal a continuous increase in Al coordination by oxygen, with 5-fold coordinated Al dominating at 15 GPa and a preponderance of 6-fold coordinated Al at higher pressures. The development of a peak in the measured total structure factors at 3.1 angstrom(-1) is interpreted as a signature of changes in topological order. During compression, cation-centred polyhedra develop edge- and face-sharing networks. Above 10 GPa, following the pressure-induced breakdown of the network structure, the anions adopt a structure similar to a random close packing of hard spheres.
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