Elasticity of (K,Na)AlSi3O8 hollandite from lattice dynamics calculations

Caracas, Razvan; Ballaran, Tiziana Boffa

doi:10.1016/j.pepi.2010.04.004

Cited by 26 publications

(22 citation statements)

References 39 publications

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“…The derivatives can also be calculated using density functional perturbation theory (Hamann et al, 2005), but the use of ultrasoft pseudopotentials make the implementation of this approach particularly challenging. Examples of the use of this method for Earth materials are comparatively sparse, but include Bagigan (2009) andBoffa Ballaran (2010). A common alternative approach is used here.…”

Section: Methodsmentioning

confidence: 99%

The effect of pressure on the elastic properties and seismic anisotropy of diopside and jadeite from atomic scale simulation

Walker

2012

Physics of the Earth and Planetary Interiors

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Paper:Walker, AM (2012) AbstractThe full elastic constants tensors of diopside (CaMgSi 2 O 6 ) and jadeite (NaAlSi 2 O 6 ) have been calculated using a planewave and pseudopotentials based implementation of density functional theory within the generalised gradient approximation at pressures between 0 and 20 GPa. Both minerals stiffen over this pressure range with the isotropic average bulk moduli increasing by ∼50 % and the shear moduli by ∼20 %. However, in detail the behaviour of the individual elastic constants varies and this drives changes in the anisotropy. Overall, and in contrast to predictions based on the extrapolation of calculations based on inter-atomic potential models, the elastic anisotropy of diopside decreases with increasing pressure. The elastic anisotropy of jadeite increases slightly at low pressure, exhibits a maximum at around 10 GPa and then begins to slowly decrease. Despite the small changes in the total and maximum anisotropy, the shear-wave anisotropy for certain propagation directions vary dramatically with pressure. For example, the anisotropy experienced by a shear-wave propagating in the [010] direction in diopside doubles between 5 and 15 GPa.

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Section: Methodsmentioning

confidence: 99%

The effect of pressure on the elastic properties and seismic anisotropy of diopside and jadeite from atomic scale simulation

Walker

2012

Physics of the Earth and Planetary Interiors

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“…With the set of six elastic stiffness coefficients, standard formulas for the bulk (B) and shear (G) moduli for the tetragonal Laue group TI in the Voigt [57], Reuss [58], and Hill [59] approximations, labeled with subscripts V , R, and H , respectively, can be then applied [60]:…”

Section: B Elastic Propertiesmentioning

confidence: 99%

β−Bi2O3under compression: Optical and elastic properties and electron density topology analysis

et al. 2016

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We report a joint experimental and theoretical study of the optical properties of tetragonal bismuth oxide (β-Bi 2 O 3 ) at high pressure by means of optical absorption measurements combined with ab initio electronic band structure calculations. Our results are consistent with previous results that show the presence of a second-order isostructural phase transition in Bi 2 O 3 (from β to β ) around 2 GPa and a phase transition above 15 GPa combined with a pressure-induced amorphization above 17-20 GPa. In order to further understand the pressure-induced phase transitions and amorphization occurring in β-Bi 2 O 3 , we theoretically studied the mechanical and dynamical stability of the tetragonal structures of β-and β -Bi 2 O 3 at high pressure through calculations of their elastic constants, elastic stiffness coefficients, and phonon dispersion curves. The pressure dependence of the elastic stiffness coefficients and phonon dispersion curves confirms that the isostructural phase transition near 2 GPa is of ferroelastic nature. Furthermore, a topological study of the electron density shows that the ferroelastic transition is not caused by a change in number of critical points (cusp catastrophe), but by the equalization of the electron densities of both independent O atoms in the unit cell due to a local rise in symmetry. Finally, from theoretical simulations, β -Bi 2 O 3 is found to be mechanically and dynamically stable at least up to 26.7 GPa under hydrostatic conditions; thus, the pressure-induced amorphization reported above 17-20 GPa in powder β -Bi 2 O 3 using methanol-ethanol-water as pressure-transmitting medium could be related to the frustration of a reconstructive phase transition at room temperature and the presence of mechanical or dynamical instabilities under nonhydrostatic conditions.

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“…Ab initio simulation has unparalleled advantages in exploring information associated with unquenchable high-pressure phase transitions, and this technique has been widely applied to phase transitions of different types (e.g., Waghmare and Rabe 1997;Meng et al 2004;Iitaka et al 2004;Martinez and Durandurdua 2006;Durandurdua 2009aDurandurdua , 2009b. For the composition KAlSi 3 O 8 , three theoretical calculations have been carried out so far (Winkler et al 2002;Mookherjee and Steinle-Neumann 2009a;Caracas and Boffa Ballaran 2010). Winkler et al (2002) mainly developed a new method to investigate the Al/Si disorder in silicates and briefly reported their simulated Holl-I structure at zero pressure only.…”

Section: Introductionmentioning

confidence: 99%

“…To the contrary, Mookherjee and Steinle-Neumann (2009a) carried out a detailed investigation for a large range of pressure on the elasticity and phase stability of Holl-I and Holl-II. The third study aimed at the elasticity and seismic property of Holl-I (Caracas and Boffa Ballaran 2010). On the other hand, some theoretical calculations have also been made to explore the effect of Na (Boffa Ballaran et al 2009;Caracas and Boffa Ballaran 2010) that suggested the replacement of K by Na decreases the phase-transition pressure between Holl-I and Holl-II.…”

Section: Introductionmentioning

confidence: 99%

A first-principles study of the phase transition from Holl-I to Holl-II in the composition KAlSi3O8

Deng

Liu

Hong

et al. 2011

American Mineralogist

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The phase relation and structural evolution of Holl-I and Holl-II in the composition KAlSi 3 O 8 at 0 K have been investigated by the first-principles method up to 130 GPa. Holl-I and Holl-II are polymorphs of KAlSi 3 O 8 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 K 0 = 174 GPa and V 0 = 244.82 Å 3 for Holl-I, and K 0 = 168 GPa and V 0 = 244.8 Å 3 for Holl-II (K 0 ′ fixed at 4). The larger K 0 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.

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Elasticity of (K,Na)AlSi3O8 hollandite from lattice dynamics calculations

Cited by 26 publications

References 39 publications

The effect of pressure on the elastic properties and seismic anisotropy of diopside and jadeite from atomic scale simulation

The effect of pressure on the elastic properties and seismic anisotropy of diopside and jadeite from atomic scale simulation

β−Bi2O3under compression: Optical and elastic properties and electron density topology analysis

A first-principles study of the phase transition from Holl-I to Holl-II in the composition KAlSi3O8

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