Phase transition mechanism of hexagonal graphite to hexagonal and cubic diamond:simulation.

molecular dynamics simulations are used to elucidate the mechanism of the phase transition in shock experiments from hexagonal graphite (HG) to hexagonal diamond (HD) or to cubic diamond (CD). The transition from HG to HD is found to occur swiftly in very small time of 0.2 ps, with large cooperative displacements of all the atoms.

Anomalous lattice behavior of vanadium pentaoxide (VO): X-ray diffraction, inelastic neutron scattering and ab initio lattice dynamics.

We present structural and dynamical studies of layered vanadium pentaoxide (VO). The temperature dependent X-ray diffraction measurements reveal highly anisotropic and anomalous thermal expansion from 12 K to 853 K. The results do not show any evidence of structural phase transition or decomposition of α-VO, contrary to the previous transmission electron microscopy (TEM) and electron energy loss spectroscopy (EELS) experiments.

Superionic conduction in β-eucryptite: inelastic neutron scattering and computational studies.

β-Eucryptite (LiAlSiO) is known to show super-ionic conductivity above 700 K. We performed inelastic neutron scattering measurements in β-eucryptite over 300-900 K and calculated the phonon spectrum using classical molecular dynamics (MD) simulations. The MD simulations were used to interpret the inelastic neutron spectra at high temperatures.