Pressure-Induced Phase Transformation in $\beta$-Eucryptite: an X-Ray Diffraction and Density Functional Theory Study

Yachao Chen; Sukriti Manna; Badri Narayanan; Zhongwu Wang; Ivar E. Reimanis; Cristian V. Ciobanu

doi:10.1016/j.scriptamat.2016.05.005

Pressure-Induced Phase Transformation in $\beta$-Eucryptite: an X-Ray Diffraction and Density Functional Theory Study

Materials Science 2019-08-13 v1

Authors: Yachao Chen , Sukriti Manna , Badri Narayanan , Zhongwu Wang , Ivar E. Reimanis , Cristian V. Ciobanu

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Abstract

Certain alumino-silicates display exotic properties enabled by their framework structure made of corner-sharing tetrahedral rigid units. Using \textit{in situ} diamond-anvil cell x-ray diffraction (XRD), we study the pressure-induced transformation of $\beta$ eucryptite, a prototypical alumino-silicate. $\beta$ 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 patterns, we find that the pressure-stabilized phase belongs to the Pna2 $_1$ space group. Furthermore, we discover two other possible pressure-stabilized polymorphs, P1c1 and Pca2 $_1$ .

Keywords

high-pressure phase transitions crystal growth and phase transitions phase transitions

Cite

@article{arxiv.1803.07707,
  title  = {Pressure-Induced Phase Transformation in $\beta$-Eucryptite: an X-Ray Diffraction and Density Functional Theory Study},
  author = {Yachao Chen and Sukriti Manna and Badri Narayanan and Zhongwu Wang and Ivar E. Reimanis and Cristian V. Ciobanu},
  journal= {arXiv preprint arXiv:1803.07707},
  year   = {2019}
}

Pressure-Induced Phase Transformation in $\beta$-Eucryptite: an X-Ray Diffraction and Density Functional Theory Study

Abstract

Keywords

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