Related papers: Melting behavior of large disordered sodium cluste…
We have performed quasielastic and inelastic neutron scattering (QENS and INS) measurements from 300 K to 1173 K to investigate the Na-diffusion and underlying host dynamics in Na2Ti3O7. The QENS data show that the Na atoms undergo…
We have investigated the melting behavior of ultra-thin copper nanowires using classical molecular dynamics simulations. The caloric curves of cylindrical multi-shell copper nanowires showed an insight into the specific phase transition.…
Monte Carlo simulation on the crystallization of double crystalline diblock copolymer unravels an intrinsic relationship between block asymmetry and crystallization behaviour. We model crystalline A-B diblock copolymer, wherein the melting…
We use molecular dynamics computer simulations to study the dynamics of amorphous (Na_2O)2(SiO_2). We find that the Na ions move in channels embedded in a SiO_2 matrix. The characteristic distance between these channels gives rise to a…
We study the thermally activated oscillations, or capillary waves, of a neutral metal cluster within the liquid drop model. These deformations correspond to a surface roughness which we characterize by a single parameter $\Delta$. We derive…
We investigated the relative stability of the amorphous vs crystalline nanoparticles of size ranging between 0.8 and 1.8 nm. We found that, at variance from bulk systems, at low T small nanoparticles are amorphous and they undergo to an…
The peculiar linear temperature-dependent swelling of core-shell microgels has been conjectured to be linked to the core-shell architecture combining materials of different transition temperatures. Here the structure of pNIPMAM-core and…
Microcanonical molecular dynamics study of the spontaneous alloying(SA), which is a manifestation of fast atomic diffusion in a nano-sized metal cluster, is done in terms of a simple two dimensional binary Morse model. Important features…
The amorphous aluminium silicate (Al2O3)2(SiO2) [AS2] is investigated by means of large scale molecular dynamics computer simulations. We consider fully equilibrated melts in the temperature range 6100K >= T >= 2300K as well as glass…
Melting in two-dimensional systems has remained controversial as theory, simulations, and experiments show contrasting results. One issue that obscures this discussion is whether or not theoretical predictions on strictly 2D systems…
We study 2D solids with weak substrate disorder, using Coulomb gas renormalisation. The melting transition is found to be replaced by a sharp crossover between a high $T$ liquid with thermally induced dislocations, and a low $T$ glassy…
Wigner crystals are extremely fragile, which is shown to result from very strong geometric frustration germane to long-range Coulomb interactions. Physically, this is manifested by a very small characteristic energy scale for shear density…
We study the thermodynamics of Na_8 and Na_{20} clusters using multiple-histogram methods and an ab initio treatment of the valence electrons within density functional theory. We consider the influence of various electron kinetic-energy…
We study the dynamics of inorganic antiferroelectric nanoclusters formed during an order-disorder transition and demonstrate the coexistence of the two phases in a region of 2-3 K around the transition temperature TN~215 K. Single crystals…
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…
Large-scale atomistic simulations using the reactive empirical bond order force field approach is implemented to investigate thermal and mechanical properties of single-layer (SL) and multi-layer (ML) molybdenum disulfide (MoS$_2$). The…
We studied by means of computer simulations the low temperature properties of two-dimensional parahydrogen clusters comprising between 7 and 30 molecules. Computed energetics is in quantitative agreement with that reported in the only…
A unique property of size-resolved metal nanocluster particles is their "superatom"-like electronic shell structure. The shell levels are highly degenerate, and it has been predicted that this can enable exceptionally strong…
It has been suggested that the anomalous Na, Mg and Al observed in Globular Cluster Red Giant stars could be the result of a thermally unstable hydrogen shell. Currently accepted reaction rates indicate that temperatures of approximately…
We present molecular dynamics simulations of the thermodynamic melting transition of a bcc metal, vanadium using the Finnis-Sinclair potential. We studied the structural, transport and energetic properties of slabs made of 27 atomic layers…