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 …

Variation of volume with temperature is a significant engineering consideration for numerous
applications. In addition, the molar volume is a central property along with the bulk modulus …

We have constructed semiempirical equations of state of Al, Au, Cu, Pt, Ta, and W, which
within experimental error bars describe the available shock-wave, ultrasonic, x-ray, and …

The RietveldToTensor program is designed to study crystal lattice deformations using the
Rietveld method from the X-ray powder diffraction data gathered under varying physical and …

We propose a simple new way to evaluate the effect of anharmonicity on a system's
thermodynamic functions, such as heat capacity. In this approach, the contribution of all the …

In-situ powder X-ray diffraction (XRD) and Fourier transform infrared (FTIR) spectra were
measured on the natural crystals of calcite (Ca 0.996 Mg 0.004 CO 3), dolomite (Ca 0.497 …

Elastic properties of MgSiO 3-perovskite are of fundamental importance for our
understanding of the thermal and chemical state of the lower mantle. However, the elastic …

We use first-principles techniques to reexamine the suggestion that transitions seen in high-
P experiments on Mo are solid-solid transitions from the bcc structure to either the fcc or hcp …

Silica is thought to be present in the Earth's lower mantle in subducting plates, in addition to
being a prototypical solid whose physical properties are of broad interest. It is known to …

In situ high-temperature Raman and Fourier transform infrared spectra were measured for
aragonite, strontianite, cerussite, and witherite at ambient pressure. The orthorhombic to …