Related papers: Melting in large sodium clusters: An orbital-free …
A novel experimental scheme has been developed in order to measure the heat capacity of mass selected clusters. It is based on controlled sticking of atoms on clusters. This allows one to construct the caloric curve, thus determining the…
While most of the experimental studies are dealing with partially oxidized metallic nanosolids, their behaviour is not well understood theoretically. To this end we utilized molecular dynamics simulation and charge-optimized many-body…
Understanding the covalent clathrate formation is a crucial point for the design of new superhard materials with intrinsic coupling of superhardness and metallic conductivity. Silicon clathrates have the archetype structures that can serve…
Between 19 and 54 GPa, potassium has a complex composite incommensurate host-guest structure which undergoes two intraphase transitions over this pressure range. The temperature dependence of these host-guest phases is further complicated…
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.…
The thermal behavior of free and alumina-supported iron-carbon nanoparticles is investigated via molecular dynamics simulations, in which the effect of the substrate is treated with a simple Morse potential fitted to ab initio data. We…
Magnetic order on the spatially anisotropic triangular lattice of $\alpha$-NaMnO$_2$ is studied via neutron diffraction measurements. The transition into a commensurate, collinear antiferromagnetic ground state with $\mathbf{k}=(0.5, 0.5,…
Single crystals of sodium cobaltates Na$_{x}$CoO$_{2}$ with $x \approx 0.8$ were grown by the floating zone technique. Using electrochemical Na de-intercalation method we reduced the sodium content in the as-grown crystals down to pure…
While significant interests have been devoted to the double diffusive phase change heat transfer of binary solutions, the understanding on the melting heat transfer of salty ice in porous media is still imcomplete. This work aims to explore…
Hexagonal superlattice formed by sodium multi-vacancy cluster ordering in Na$_{0.77}$CoO$_2$ has been proposed based on synchrotron X-ray Laue diffraction study on electrochemically fine-tuned single crystals. The title compound sits…
The morphology transition from the thermodynamically favorable to the unfavorable phase during growth of free-standing copper nanoclusters is studied by molecular dynamics simulations. We give a detailed description of the kinetics and…
We describe a simple model for the melting and optical properties of a DNA/gold nanoparticle aggregate. The optical properties at fixed wavelength change dramatically at the melting transition, which is found to be higher and narrower in…
Nobel metals that are deposited on a polymer surface exhibit surface diffusion and diffusion into the bulk. At the same time the metal atoms tend to form clusters because their cohesive energy is about two orders of magnitude higher than…
Characterizing the melting behaviour of monometallic nanoparticles is a great challenge from both the experimental and the theoretical point of view. To this end, we disclose a universal signature based on the cluster's pair distribution…
We present a Monte Carlo simulation study of the phase behavior of two-dimensional classical particles repelling each other through an isotropic Gaussian potential. As in the analogous three-dimensional case, a reentrant-melting transition…
Metal atoms and small clusters introduced into superfluid helium (He II) concentrate there in quantized vortices to form (by further coagulation) the thin nanowires. The nanowires' thickness and structure are well predicted by a…
We investigated the complete thermodynamic cycle of aluminium nanoparticles through classical molecular dynamics simulations, spanning a wide size range from 200 atoms to 11000 atoms. The aluminium-aluminium interactions are modelled using…
Depending on the volume fraction and interparticle interactions, colloidal suspensions can form different phases, ranging from fluids, crystals, and glasses to gels. For soft microgels that are made from thermoresponsive polymers, the…
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…
Thermodynamics of clusterized matter is studied in the framework of statistical models with non-interacting cluster degrees of freedom. At variance with the analytical Fisher model, exact Metropolis simulation results indicate that the…