A first-principles study of the phase transition from Holl-I to Holl-II in the composition KAlSi3O8
-
Liwei Deng
,
Hong Liu
Abstract
The phase relation and structural evolution of Holl-I and Holl-II in the composition KAlSi3O8 at 0 K have been investigated by the first-principles method up to 130 GPa. Holl-I and Holl-II are polymorphs of KAlSi3O8 stable at low pressures and high pressures, respectively. The transition pressure is determined at -23(5) GPa, in agreement with recent experimental observations. All experimentally observed major changes associated with this phase transition such as the deviation of the γ-angle from 90°, splitting of the a- and b-axes, as well as its P-V evolution, are successfully simulated. By evaluating the effect of different Al/Si substitution mechanisms on the computing cell of Holl-I, we have found: (1) different Al/Si substitution mechanisms do not result in apparent difference in the minimized cohesive energies, suggesting a possible random distribution of Al and Si; (2) different Al/ Si substitution mechanisms lead to different powder X‑ray diffraction features, which, compared to the experimentally observed powder X‑ray diffraction data, implies that local non-random distribution of Al and Si exists to some extent in the Holl-I structure; and (3) the phase transition from Holl-I to Holl-II might be associated with a change in the distribution pattern of Al and Si in the structure. From the simulated compression data, we have derived K0 = 174 GPa and V0 = 244.82 Å3 for Holl-I, and K0 = 168 GPa and V0 = 244.8 Å3 for Holl-II (K0′ fixed at 4). The larger K0 of Holl-I is probably related to the more stable squared open tunnel delimited by the rigid tetragonal octahedral framework, which is gradually deformed by compression in Holl-II after the phase transition from Holl-I to Holl-II.
© 2015 by Walter de Gruyter Berlin/Boston
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Articles in the same Issue
- Needs and opportunities in mineral evolution research
- Rutile inclusions in quartz crystals record decreasing temperature and pressure during the exhumation of the Su-Lu UHP metamorphic belt in Donghai, East China
- A first-principles study of the phase transition from Holl-I to Holl-II in the composition KAlSi3O8
- Sejkoraite-(Y), a new member of the zippeite group containing trivalent cations from Jáchymov (St. Joachimsthal), Czech Republic: Description and crystal structure refinement
- Thermoelastic and thermodynamic properties of plagioclase feldspars from thermal expansion measurements
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- The effect of Fe on olivine H2O storage capacity: Consequences for H2O in the martian mantle
- Kinetics of thermal transformation of partially dehydroxylated pyrophyllite
- Dehydration of the natural zeolite goosecreekite CaAl2Si6O16·5H2O upon stepwise heating: A single-crystal and powder X-ray study
- Incorporation mechanisms of Ta and Nb in zircon and implications for pegmatitic systems
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- Calibrating Ti concentrations in quartz for SIMS determinations using NIST silicate glasses and application to the TitaniQ geothermobarometer
- Crystal structure of Na3Fe(SO4)3: A high-temperature product (∼400 °C) of sideronatrite [Na2Fe(SO4)2OH⋅3H2O]
- Evidence for boron incorporation into the serpentine crystal structure
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- Thermoelastic property and high-pressure stability of Fe7C3: Implication for iron-carbide in the Earth’s core
- Yttriaite-(Y): The natural occurrence of Y2O3 from the Bol’shaya Pol’ya River, Subpolar Urals, Russia
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