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Atomic-scale mechanism for pressure-induced amorphization of β-eucryptite
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10.1063/1.4819452
/content/aip/journal/jap/114/8/10.1063/1.4819452
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/8/10.1063/1.4819452
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Figures

Image of FIG. 1.
FIG. 1.

Crystal structure of hexagonal ordered β-eucryptite projected (a) along the axis, and (b) along the axis. The structure is composed of a framework of corner-sharing AlO (gray) and SiO (orange) tetrahedra, with Li atoms (purple) existing in channels parallel to the axis. The black lines outline the unit cell containing 12 formula units of LiAlSiO (84 atoms).

Image of FIG. 2.
FIG. 2.

Evolution of (a) relative orientation of forces and , and (b) structure factor during the metadynamics simulation of β-eucryptite under hydrostatic pressure of 3 GPa at 300 K. A spike in the relative orientation of and indicates structural transition at step 58.

Image of FIG. 3.
FIG. 3.

Evolution of structural parameters of the computational supercell (a) edge lengths, namely, , , , and (b) angles, namely, α, β, and γ during metadynamics. The portion of the run in which the gaussians are turned on (i.e., up to step 58) is shown as the shaded region, while the gaussians are switched off (i.e.,  = 0) in the unshaded region.

Image of FIG. 4.
FIG. 4.

Simulated XRD spectra for β-eucryptite (black) and the new phase (red) obtained at  = 3 GPa and T = 300 K. The loss of well-defined peaks in the XRD spectrum of the new phase indicates that it is amorphous.

Image of FIG. 5.
FIG. 5.

Radial distribution functions of (a) Al–O, (b) Si–O, (c) Li–O, and (d) Li–Li pairs in β-eucryptite (black) and in the new phase (red) obtained under a hydrostatic pressure of 3 GPa at 300 K. In the new phase, the long range ordering is absent indicating amorphization.

Image of FIG. 6.
FIG. 6.

Angle distribution functions η for the angles defined in panel (a). The η functions for (b) O–Si–O, (c) O–Al–O, (d) Al–O–Si, (e) O–Si–Al, and (f) O–Al–Si angles in β-eucryptite (black) and new phase obtained at  = 3 GPa and T = 300 K are shown here.

Image of FIG. 7.
FIG. 7.

Comparison of the number of AlO and SiO polyhedra of different O-coordinations (i.e., different values of ) in β-eucryptite under ambient conditions and the new phase obtained at 3 GPa and 300 K.

Image of FIG. 8.
FIG. 8.

Atomic scale mechanism of amorphization of (a) β-eucryptite under a hydrostatic pressure of 3 GPa at 300 K. The amorphization proceeds via relative tilting of SiO (orange) and AlO (gray) [panel (b)] that eventually leads to change in O coordination around Al resulting in AlO (pink) and AlO polyhedra [panel (c)–(h)]. Significant disordering of Li (purple) is observed resulting in the formation of Li–O (blue) bonds. For the sake of clarity, computational supercell (outlined by black lines) is replicated along the three supercell vectors.

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/content/aip/journal/jap/114/8/10.1063/1.4819452
2013-08-29
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Atomic-scale mechanism for pressure-induced amorphization of β-eucryptite
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/8/10.1063/1.4819452
10.1063/1.4819452
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