2016
DOI: 10.1016/j.scriptamat.2016.05.005
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Pressure-induced phase transformation in β-eucryptite: An X-ray diffraction and density functional theory study

Abstract: Certain alumino-silicates display exotic properties enabled by their framework structure made of corner-sharing tetrahedral rigid units. Using in situ diamond-anvil cell x-ray diffraction (XRD), we study the pressure-induced transformation of β eucryptite, a prototypical alumino-silicate. β eucryptite undergoes a phase transformation at moderate pressures, but the atomic structure of the new phase has not yet been reported. Based on density functional theory stability studies and Rietveld analysis of XRD patte… Show more

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Cited by 16 publications
(12 citation statements)
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“…The physical origin of the different temperature regimes for the activation barriers is investigated using atomic scale calculations in which Li ion pathways on the potential energy landscape in a c-axis channel have been traced using the ReaxFF potential. 58 The ReaxFF potential was previously used to study the amorphisation of β-eucryptite under pressure 4,5 and its response to irradiation. 5,59 The diffusion barriers have been determined via molecular statics calculations, in which Li ions are moved along one channel in a 2×2×1 supercell while the total energy is evaluated at each position along that channel.…”
Section: Resultsmentioning
confidence: 99%
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“…The physical origin of the different temperature regimes for the activation barriers is investigated using atomic scale calculations in which Li ion pathways on the potential energy landscape in a c-axis channel have been traced using the ReaxFF potential. 58 The ReaxFF potential was previously used to study the amorphisation of β-eucryptite under pressure 4,5 and its response to irradiation. 5,59 The diffusion barriers have been determined via molecular statics calculations, in which Li ions are moved along one channel in a 2×2×1 supercell while the total energy is evaluated at each position along that channel.…”
Section: Resultsmentioning
confidence: 99%
“…As a prototype of lithium aluminum silicates (LAS), β-eucryptite (LiAlSiO 4 ) has attracted both fundamental and technological interest for decades due to its phase transformations, [1][2][3][4][5] unusual thermo-mechanical properties, [6][7][8][9][10] and the one-dimensional nature of its ionic conduction. [11][12][13][14][15] The superior Li ion conduction makes β-eucryptite a promising candidate for electrolyte applications, including thermal batteries and high-temperature solid electrodes.…”
Section: Introductionmentioning
confidence: 99%
“…The nature of defect aggregation has significant impli-cations for phase transitions in 2D TMCs [22][23][24][25][26][27][28]61 . During the early part of the search, we note that the single vacancies can cluster to form many small aggregates like dimers or trimers -these configurations are energetically higher (i.e.…”
Section: Resultsmentioning
confidence: 99%
“…The available data in the literature show ,, that the compounds exhibiting NLC along a certain crystallographic axis also show the NTE along the same axis. However, the reverse is not always true. ,, Therefore, it seems that NLC drives NTE, although there is no specific thermodynamic relation connecting NLC and NTE.…”
Section: Results and Interpretationsmentioning
confidence: 99%