相关论文: Kinetic pathways of coesite densification from met…

The rheology of cohesive granular materials, under a constant pressure condition, is studied using molecular dynamics simulations. Depending on the shear rate, pressure, and interparticle cohesiveness, the system exhibits four distinctive…

Previous computations of the potential landscape with the shapes parameterized in terms of Cassini ovaloids are extended to collective dynamics at finite excitations. Taking fission as the most demanding example of large scale collective…

Using holographic duality, we investigate the impact of finite temperature on the instability and splitting patterns of quadruply quantized vortices, providing the first-ever analysis in this context. Through linear stability analysis, we…

The orientational correlation scheme introduced earlier for tetrahedral molecules is extended for being able to classify orientational correlations between pairs of high symmetry molecules. While in the original algorithm a given…

Nitrogen oxides are textbook class of molecular compounds, with extensive industrial applications. Nitrogen and oxygen are also among the most abundant elements in the universe. We explore the N-O system at 0 K and up to 500 GPa though ab…

We report on the dynamic and structural characterization of lithium metasilicate $Li_2SiO_3$, a network forming ionic glass, by means of molecular dynamics simulations. The system is characterized by a network of $SiO_4$ tetrahedra…

We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…

The "burst-like growth" regime is observed for the $^4$He crystals with the growth defects. The observation has confirmed the hypothesis for the same physical mechanisms responsible for the transition of the crystalline facets to the state…

Evolutionary algorithms and the particle swarm optimization method have been used to predict stable and metastable high hydrides of iron between 150-300 GPa that have not been discussed in previous studies. Cmca FeH5, Pmma FeH6 and P2/c…

Polycrystalline CuMo$_{1-x}$W$_x$O$_4$ solid solutions were studied by resonant X-ray emission spectroscopy (RXES) at the W L$_3$-edge to follow a variation of the tungsten local atomic and electronic structures across thermochromic phase…

We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…

CeOs$_4$Sb$_{12}$, a member of the skutterudite family, has an unusual semimetallic low-temperature $\cal{L}$-phase that inhabits a wedge-like area of the field $H$ - temperature $T$ phase diagram. We have conducted measurements of…

The electronic orders appearing in condensed matter systems are originating from the precise arrangement of atoms constituting the crystal as well as their nature. This teneous relationship can lead to highly different phases in condensed…

Crystal structure prediction methods and first-principles calculations have been used to explore low-energy structures of carbon monoxide (CO). Contrary to the standard wisdom, the most stable structure of CO at ambient pressure was found…

We investigate the high-pressure phase transitions in BiFeO3 by single crystal and powder x-ray diffraction, as well as single crystal Raman spectroscopy. Six phase transitions are reported in the 0-60 GPa range. At low pressures, up to 15…

\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three…

We refined crystal structures of newly found members of the Fe-1111 superconductor family, CaFe\_{1-x}Co\_{x}AsF and SrFe\_{1-x}Co\_{x}AsF (x = 0, 0.06, 0.12) by powder synchrotron X-ray diffraction analysis. The tetragonal to orthorhombic…

We screened six cobalt-based 18-VEC systems CoVSi, CoNbSi, CoTaSi (Si-group) and CoVGe, CoNbGe, CoTaGe (Ge-group) by the first-principles approach, with the motivation of stabilizing these orthorhombic phases into the cubic symmetry --…

X-ray diffraction pressure studies at room temperature demonstrate that the spinel FeAl$_{2}$O$_{4}$ transforms to a tetragonal phase at ~18 GPa. This tetragonal phase has a highly irregular unit-cell volume versus pressure dependence up to…

Simple cubic (SC) phase has been long experimentally determined as the high-pressure phase III of elemental calcium (Ca) since 1984. However, recent density functional calculations within semi-local approximation showed that this SC phase…