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- W2064241203 abstract "AbstractKaolinite transformation into other kaolin layer polytypes under pressure is of interest in many materials or industrial applications as well as in seismology. Assuming that this transformation would involve a layer slipping mechanism similar to that of the reversible dickite to HP dickite transformation observed at 2 GPa, the authors undertake here an exploratory study of corresponding transformations. Neglecting contributions from third neighbour layers and beyond to differences in total energy, it is concluded that 19 stacking models of kaolin layers are prime candidates for the lowest enthalpy under moderate pressure. Ab initio compression of those models up to 60 GPa shows that, although several of the above models come close to kaolinite in enthalpy, kaolinite probably survives compression up to ∼ 12 GPa. Beyond this pressure, a new family of kaolin polytypes with lower enthalpy than kaolinite, resulting from a different layer slipping mechanism, is spontaneously produced by ab initio compre..." @default.
- W2064241203 created "2016-06-24" @default.
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- W2064241203 date "2009-04-01" @default.
- W2064241203 modified "2023-09-27" @default.
- W2064241203 title "<i>Ab initio</i>exploration of layer slipping transformations in kaolinite up to 60 GPa" @default.
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- W2064241203 doi "https://doi.org/10.1179/174328408x371958" @default.
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