Thermodynamic properties and phase relations in mantle minerals investigated by first principles quasiharmonic theory
RM Wentzcovitch, YG Yu, Z Wu - Reviews in Mineralogy …, 2010 - pubs.geoscienceworld.org
This research has been motivated by geophysics and materials physics. The objective of this
research has been to advance materials theory and computations for high pressure and …
research has been to advance materials theory and computations for high pressure and …
Anisotropy in the deep Earth
B Romanowicz, HR Wenk - Physics of the Earth and Planetary Interiors, 2017 - Elsevier
Seismic anisotropy has been found in many regions of the Earth's interior. Its presence in the
Earth's crust has been known since the 19th century, and is due in part to the alignment of …
Earth's crust has been known since the 19th century, and is due in part to the alignment of …
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
P Giannozzi, S Baroni, N Bonini… - Journal of physics …, 2009 - iopscience.iop.org
QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure
calculations and materials modeling, based on density-functional theory, plane waves, and …
calculations and materials modeling, based on density-functional theory, plane waves, and …
Thermodynamics of mantle minerals-II. Phase equilibria
L Stixrude, C Lithgow-Bertelloni - Geophysical Journal …, 2011 - academic.oup.com
We complete the development and description of a thermodynamic method for the
computation of phase equilibria and physical properties of multiphase mantle assemblages …
computation of phase equilibria and physical properties of multiphase mantle assemblages …
Thermodynamics of mantle minerals—I. Physical properties
L Stixrude, C Lithgow-Bertelloni - Geophysical Journal …, 2005 - academic.oup.com
We present a theory for the computation of phase equilibria and physical properties of
multicomponent assemblages relevant to the mantle of the Earth. The theory differs from …
multicomponent assemblages relevant to the mantle of the Earth. The theory differs from …
Phase transition in MgSiO3 perovskite in the earth's lower mantle
T Tsuchiya, J Tsuchiya, K Umemoto… - Earth and Planetary …, 2004 - Elsevier
A new polymorph of MgSiO3 more stable than the Pbnm-perovskite phase has been
identified by first-principles computations. It has the CaIrO3 structure with Cmcm symmetry …
identified by first-principles computations. It has the CaIrO3 structure with Cmcm symmetry …
An anisotropic shear velocity model of the Earth's mantle using normal modes, body waves, surface waves and long-period waveforms
P Moulik, G Ekström - Geophysical Journal International, 2014 - academic.oup.com
We use normal-mode splitting functions in addition to surface wave phase anomalies, body
wave traveltimes and long-period waveforms to construct a 3-D model of anisotropic shear …
wave traveltimes and long-period waveforms to construct a 3-D model of anisotropic shear …
Structure and Freezing of MgSiO3 Liquid in Earth's Lower Mantle
L Stixrude, B Karki - Science, 2005 - science.org
First-principles molecular-dynamics simulations show that over the pressure regime of
Earth's mantle the mean silicon-oxygen coordination number of magnesium metasilicate …
Earth's mantle the mean silicon-oxygen coordination number of magnesium metasilicate …
First-principles codes for computational crystallography in the Quantum-ESPRESSO package
S Scandolo, P Giannozzi, C Cavazzoni… - Zeitschrift für …, 2005 - degruyter.com
The Quantum-ESPRESSO package is a multi-purpose and multi-platform software for ab-
initio calculations of condensed matter (periodic and disordered) systems. Codes in the …
initio calculations of condensed matter (periodic and disordered) systems. Codes in the …
First-principles constraints on diffusion in lower-mantle minerals and a weak D′′ layer
Post-perovskite MgSiO3 is believed to be present in the D′′ region of the Earth's
lowermost mantle,,,. Its existence has been used to explain a number of seismic …
lowermost mantle,,,. Its existence has been used to explain a number of seismic …