arXiv subjects

Rajkrishna Dutta

Publications and source records attributed to Rajkrishna Dutta.

3 recordsLinked to original sources

arXiv2026

High-pressure elastic properties of GeO2 polymorphs up to 120 GPa

We systematically investigated the phase stability and pressure dependence of the elastic properties of four GeO2 polymorphs: rutile-, CaCl2-, alpha-PbO2-, and pyrite-type phases using theoretical calculations based on density functional theory. The elastic constants were calculated at 5 GPa intervals within the respective stability ranges of the four phases, as determined from static enthalpy calculations. We further employed a classical strain-coupled Landau free-energy expansion to describe the pressure evolution of the elastic response associated with the rutile- to CaCl2-type transition and to elucidate the origin of the elastic softening near the transition. The rutile- to CaCl2-type phase transition is consistent with a Landau-type second-order transition, with a critical pressure of 14.6 GPa obtained from the strain-based analysis. As the transition pressure approaches, elastic softening develops in the rutile-type phase, resulting in anomalous pressure dependence of the bulk and shear modulus. The calculated elastic-wave anisotropy increases markedly near the transition, primarily due to the rapid reduction in shear-wave velocity, reaching a maximum of approximately 122% at 22.5 GPa. Following the transition, the anisotropy decreases sharply in the CaCl2-type phase and exhibits a discontinuity at the CaCl2-type/alpha-PbO2 -type phase boundary. The higher-pressure alpha-PbO2- and pyrite-type phases exhibit comparatively weak pressure dependence of anisotropy, with a small discontinuity at their respective phase transition boundaries. The pyrite-type phase has the lowest anisotropy, reaching only approximately 4-5% at high pressure, consistent with the high-symmetry cubic structure and nearly isotropic elastic-wave propagation.

cond-mat.mtrl-sci↗

arXiv2023

High-pressure order-disorder transition in Mg$_2$SiO$_4$: Implications for super-Earth mineralogy

(Mg, Fe)SiO$_3$ post-perovskite is the highest pressure silicate mineral phase in the Earth's interior. The extreme pressure and temperature conditions inside large extrasolar planets will likely lead to phase transitions beyond pPv. In this work we have explored the high-pressure phase relations in Mg$_2$SiO$_4$ using computations based on density functional theory. We find that a partially disordered I-42d type structure would be stable in the interiors of these super-Earth planets. The discovery of a structure where two very dissimilar cations, Mg$^{2+}$ and Si$^{4+}$ occupy the same crystallographic site opens up a domain of interesting crystal chemistry and provides a foundation for other silicates and oxides with mixed occupancy. We have explored the mechanism of the phase transition from the ordered ground state and the effect of the disordering on electronic properties of the silicate phase.

physics.geo-ph↗

arXiv2021

Ultra-high pressure disordered eight-coordinated phase of Mg$_2$GeO$_4$: Analogue for super-Earth mantles

Mg2GeO4 is an analogue for the ultra-high pressure behavior of Mg2SiO4, so we have investigated magnesium germanate to 275 GPa and over 2000 K using a laser-heated diamond anvil cell combined with in situ synchrotron X-ray diffraction and density functional theory (DFT) computations. The experimental results are consistent with a novel phase with disordered Mg and Ge, in which germanium adopts eight-fold coordination with oxygen: the cubic Th3P4- type structure. Simulations using the special quasirandom structure (SQS) method suggest partial order in the tetragonal I-42d structure, indistinguishable from I-43d Th3P4 in our experiments. These structures have not been reported before in any oxide. If applicable to silicates, the formation of this highly coordinated and intrinsically disordered phase would have important implications for the interior mineralogy of large, rocky extrasolar planets.

cond-mat.mtrl-sci↗