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8 papers · 2 filters
Elastic isotropy of hcp-Fe under Earth core conditions
Xianwei Sha, R. E. Cohen
Our first-principles calculations show that both the compressional and shear waves of hcp-Fe become elastically isotropic under the high temperatures of Earth inner core conditions…
High-pressure stability and compressibility of APO4 (A = La, Nd, Eu, Gd, Er, and Y) orthoposphates: A synchrotron powder x-ray diffraction study
R. Lacomba-Perales, D. Errandonea, Y. Meng +1
Room temperature angle-dispersive x-ray diffraction measurements on zircon-type YPO4 and ErPO4, and monazite-type GdPO4, EuPO4, NdPO4, and LaPO4 were performed in a diamond-anvil c…
Ionic high-pressure form of elemental boron
Artem R. Oganov, Jiuhua Chen, Carlo Gatti +7
Boron is an element of fascinating chemical complexity. Controversies have shrouded this element since its discovery was announced in 1808: the new 'element' turned out to be a com…
First-principles thermal equation of state and thermoelasticity of hcp Fe at high pressures
Xianwei Sha, R. E. Cohen
We investigate the equation of state and elastic properties of hcp iron at high pressures and high temperatures using first principles linear response linear-muffin-tin-orbital met…
Origin of Diffuse Scattering in Relaxor Ferroelectrics
P. Ganesh, E. Cockayne, M. Ahart +6
High-pressure and variable temperature single crystal synchrotron X-ray measurements combined with first-principles based molecular dynamics simulations study diffuse scattering in…
Comment on "Superhard Semiconducting Optically Transparent High Pressure Phase of Boron"
A. R. Oganov, V. L. Solozhenko, O. O. Kurakevych +5
This Comment points out a number of errors in the recent paper by Zarechnaya, Dubrovinskaia, Dubrovinsky, et al. (Phys. Rev. Lett. 102, 185501 (2009)). Results and conclusions pres…