High‐pressure elastic properties of major materials of Earth's mantle from first principles
The elasticity of materials is important for our understanding of processes ranging from brittle
failure, to flexure, to the propagation of elastic waves. Seismologically revealed structure of …
failure, to flexure, to the propagation of elastic waves. Seismologically revealed structure of …
First-principles modelling of Earth and planetary materials at high pressures and temperatures
Atomic-scale materials modelling based on first-principles quantum mechanics is playing an
important role in the science of the Earth and the other planets. We outline the basic theory …
important role in the science of the Earth and the other planets. We outline the basic theory …
LDA and GGA calculations for high-pressure phase transitions in ZnO and MgO
JE Jaffe, JA Snyder, Z Lin, AC Hess - Physical Review B, 2000 - APS
We report total energy and electronic structure calculations for ZnO in the B4 (wurtzite), B3
(zinc blende), B1 (rocksalt), and B2 (CsCl) crystal structures over a range of unit cell …
(zinc blende), B1 (rocksalt), and B2 (CsCl) crystal structures over a range of unit cell …
Quasi‐hydrostatic compression of magnesium oxide to 52 GPa: Implications for the pressure‐volume‐temperature equation of state
Room temperature static compression of MgO (periclase) was performed under nearly
hydrostatic conditions using energy dispersive synchrotron X‐ray diffraction in a diamond …
hydrostatic conditions using energy dispersive synchrotron X‐ray diffraction in a diamond …
Structure and elasticity of MgO at high pressure
The structural and elastic properties of MgO periclase were studied up to 150 GPa with the
first-principles pseudopotential method within the local density approximation. The …
first-principles pseudopotential method within the local density approximation. The …
Accurate forces in a local-orbital approach to the local-density approximation
We make use of the existing formalism for calculating atomic forces within the local-density
approximation (LDA) to determine forces in an all-electron, local-orbital framework. The …
approximation (LDA) to determine forces in an all-electron, local-orbital framework. The …
An adaptive genetic algorithm for crystal structure prediction
We present a genetic algorithm (GA) for structural search that combines the speed of
structure exploration by classical potentials with the accuracy of density functional theory …
structure exploration by classical potentials with the accuracy of density functional theory …
High-pressure lattice dynamics and thermoelasticity of MgO
We present an ab initio study of the thermoelastic properties of MgO over a wide range of
pressure and temperature. Phonon dispersions for equilibrium and strained configurations …
pressure and temperature. Phonon dispersions for equilibrium and strained configurations …
Experimental evidence for a phase transition in magnesium oxide at exoplanet pressures
Magnesium oxide is an important component of the Earth's mantle and has been extensively
studied at pressures and temperatures relevant to Earth. However, much less is known …
studied at pressures and temperatures relevant to Earth. However, much less is known …
First-principles calculation of elastic properties
Many first-principles calculations of the electronic structure and total energy of solids have
been carried out since the development of high-speed computers (Pickett, 1985). In our …
been carried out since the development of high-speed computers (Pickett, 1985). In our …