Related papers: Could face-centered cubic titanium in cold-rolled …

Phase diagrams of [001] and [110] field-cooled (FC) (1-x)Pb(Mg1/3Nb2/3O3)-xPbTiO3 or PMN-xPT crystals have been constructed, based on high-resolution x-ray diffraction data. Comparisons reveal several interesting findings. First, a region…

We use computationally simple neutral pseudo-atom (`average atom') one-center density functional theory (DFT) and standard N-center DFT-Molecular Dynamics simulations to elucidate liquid-liquid phase transitions (LPTs) in supercooled liquid…

Principal structural defects in graphene layers, synthesized on a carbon-terminated face, i.e. the SiC(000) face of a 4H-SiC substrate, are investigated using microscopic methods. Results of high-resolution transmission electron microscopy…

Numerous experiments showed that on cold compression graphite transforms into a new superhard and transparent allotrope. Several structures with different topologies have been proposed for this phase. While experimental data are consistent…

Magnetic and transport properties of near-stoichiometric metastable FexMnyGaz alloys (46<x<52, 17<y25, 26<z<30) with face-centered cubic (FCC), body-centered cubic (BCC), and two-phase (FCC+BCC) structures are investigated. The experimental…

We report the ac magnetic susceptibility, electrical resistance, and X-ray diffraction measurements of platinum hydride (PtHx) in diamond anvil cells, which reveal its superconducting transition. At 32 GPa, when PtHx is in a P63/mmc…

A recent paper by Zaghoo et al. presents optical data at high-pressure and high-temperature and interprets the data as evidence for a first-order phase transition to metallic hydrogen during heating. Here we argue that the presented data…

Titanium oxides have many fascinating optical and electrical properties, such as the superconductivity at 2.0 K in cubic titanium monoxide TiO polycrystalline bulk. However, the lack of TiO single crystals or epitaxial films has prevented…

The noble elements constitute the simplest group of atoms. At low temperatures or high pressures they freeze into the face-centered cubic (fcc) crystal structure (except helium). We perform molecular dynamics using the recently proposed…

This paper presents an experimental and theoretical study of the distribution of carbon atoms in the octahedral interstitial sites of the face-centered cubic (fcc) phase of the iron-carbon system. The experimental part of the work consists…

The freezing transition in a classical three-dimensional system of parallel hard cubes with rounded edges is studied by computer simulation and fundamental-measure density functional theory. By switching the rounding parameter s from zero…

Silicon carbide (SiC), is an artificial semiconductor used for high-power transistors and blue LEDs, for its extraordinary properties. SiC would be attractive for more applications, but large-scale or large-surface area fabrication, with…

Y$_{0.9}$Gd$_{0.1}$Fe$_{2}$, which crystallizes in a C15 cubic structure, can absorb up to 5 H/f.u. and its pressure-composition isotherm displays a multiplateau behavior related to the existence of several hydrides with different crystal…

Graphite may be viewed as a low-surface-energy carbon allotrope with little layer-layer interaction. Other low-surface-energy allotropes but with much stronger layer-layer interaction may also exist. Here, we report a first-principles…

Blue phase liquid crystal (BPLC) has important applications in adaptive lenses and phase modulators due to its polarization-independent property. During our efforts for development of the new materials, we found a novel phenomenology of…

We apply a simple dynamical density functional theory, the phase-field crystal (PFC) model of overdamped conservative dynamics, to address polymorphism, crystal nucleation, and crystal growth in the diffusion-controlled limit. We refine the…

First principle computer simulations of a thin parahydrogen film adsorbed on a silica substrate at low temperature (below 6 K) yield no evidence that the top layer is liquid and/or in the proximity of a superfluid transition, as claimed in…

We report the formations of fcc and distorted hcp iron-helium compounds with x in FeHex up to 0.13 and 0.48, respectively, based on experiments at 5-54 GPa and ~1000-2820 K. Upon releasing pressure under room temperature, these fcc and…

Infrared transmission, electron spin resonance, and X-ray diffraction measurements show unambiguously that RbC$_{60}$ and KC$_{60}$ are stable in air, in contrast to Rb$_{6}$C$_{60}$ which decomposes rapidly upon exposure. The specimens…

In this work the high pressure region of the phase diagram of water has been studied by computer simulation by using the TIP4P/2005 model of water. Free energy calculations were performed for ices VII and VIII and for the fluid phase to…