相关论文: Is Cement a Glassy Material?
The stability of atomic intercalated carbon $K_{4}$ crystals, XC$_{2}$ (X=H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, K, Ca, Ga, Ge, As, Se, Br, Rb or Sr) is evaluated by geometry optimization and frozen phonon analysis based on…
Solid materials possess both long-range order and some degree of disorder are critical for understanding the nature of crystal and glassy state, but how to controllable introduce specific type of disorder into a crystalline material is a…
We study ground states of a hybrid system consisting of a polymer and an attractive nanowire by means of computer simulations. Depending on structural and energetic properties of the substrate, we find different adsorbed polymer…
Liquid crystals formed of bent-core molecules are exotic materials that exhibit the twist-bend nematic phase. This arises when an energetic preference for nonzero local bend distortion is accommodated via twist in the texture, resulting in…
The Stone-Wales defect is a well-known and significant defective structure in carbon materials, impacting their mechanical, chemical, and electronic properties. Recently, a novel metal-carbon nanomaterial named Volleyballene has been…
We investigate experimentally and numerically the defect configurations emerging when a cholesteric liquid crystal is confined to a spherical shell. We uncover a rich scenario of defect configurations, some of them non-existent in nematic…
This is a short account of the basic principles of a comprehensive theory of the vitreous state, looking at glasses and their eventual <<melting>> into a liquid state (the inverse glass <<transition>>) from the perspective of their…
Hybrid glasses connect emerging fields of metal-organic frameworks (MOFs) with the glass-formation, amorphization, and melting processes of these structurally diverse and chemically versatile systems. Most zeolites, including MOFs,…
For more than half a century, the structure of $^{12}$C, such as the ground band, has been understood to be well described by the three $\alpha$ cluster model based on a geometrical crystalline picture. On the contrary, recently it has been…
In supercooled liquids, vitrification generally suppresses crystallization. Yet some glasses can still crystallize despite the arrest of diffusive motion. This ill-understood process may limit the stability of glasses, but its microscopic…
Nuclear spent fuel reprocessing generates high level radioactive waste with high Mo concentration that are currently immobilized in borosilicate glass matrices containing both alkali and alkaline-earth elements [1]. Because of its high…
Structural, vibrational and thermal properties of densified sodium silicate (NS2) are investigated with classical molecular dynamics simulations of the glass and the liquid state. A systematic investigation of the glass structure with…
We have studied the liquid - solid (L-S) phase transition of ^4He confined in nanoporous glass, which has interconnected nanopores of 2.5 nm in diameter. The L-S boundary is determined by the measurements of pressure and thermal response…
Amorphous solids are ubiquitous among natural and man-made materials. Often used as structural materials for their attractive mechanical properties, their utility depends critically on their response to applied stresses. Processes…
The amorphous phases of antimony oxide at three different oxidation levels have been investigated by {\it ab initio} molecular-dynamics calculations using a simulated `melt-quench' approach. The atomic and electronic structure of the…
A hypothesis based on observational and theoretical results on the origin of C-type asteroids and carbonaceous chondrites is proposed. Asteroids of C-type and close BGF-types could form from hydrated silicate-organic matter accumulated in…
A structural model of a one-component $\sigma$-phase crystal has been constructed by means of molecular dynamics simulation. The phonon dispersion curves and the vibrational density of states were computed for this model. The dependence of…
The glassy state is known to undergo slow structural relaxation, where the system progressively explores lower free-energy minima which are either amorphous (ageing) or crystalline (devitrification). Recently, there is growing interest in…
We generate representative structural models of amorphous carbon (a-C) from constant-volume quenching from the liquid with subsequent relaxation of internal stresses in molecular dynamics simulations using empirical and machine-learning…
The nature and evolution of hydrocarbonaceous grains within interstellar and circumstellar media is still far from resolved, perhaps owing to the rather complex nature of their seemingly simple binary atomic compositions. This work explores…