Searcharxiv⌕ Search

arXiv subjects

F. Celestini

Publications and source records attributed to F. Celestini.

8 recordsLinked to original sources
arXiv2004

Diffusion of a liquid nanoparticle on a disordered substrate

We perform molecular dynamic simulations of liquid nanoparticles deposited on a disordered substrate. The motion of the nanoparticle is characterised by a 'stick and roll' diffusive process. Long simulation times ($\simeq μs$), analysis of mean square displacements and stacking time distribution functions demonstrate that the nanoparticle undergoes a normal diffusion in spite of long sticking times. We propose a phenomenological model for the size and temperature dependence of the diffusion coefficient in which the activation energy scales as $N^{1/3}$.

cond-mat.mtrl-sci↗
arXiv2002

Measuring kinetic coefficients by molecular dynamics simulation of zone melting

Molecular dynamics simulations are performed to measure the kinetic coefficient at the solid-liquid interface in pure gold. Results are obtained for the (111), (100) and (110) orientations. Both Au(100) and Au(110) are in reasonable agreement with the law proposed for collision-limited growth. For Au(111), stacking fault domains form, as first reported by Burke, Broughton and Gilmer [J. Chem. Phys. {\bf 89}, 1030 (1988)]. The consequence on the kinetics of this interface is dramatic: the measured kinetic coefficient is three times smaller than that predicted by collision-limited growth. Finally, crystallization and melting are found to be always asymmetrical but here again the effect is much more pronounced for the (111) orientation.

cond-mat.mtrl-sci↗
arXiv2001

Orbital frustration at the origin of the magnetic behavior in LiNiO2

We report on the ESR, magnetization and magnetic susceptibility measurements performed over a large temperature range, from 1.5 to 750 K, on high-quality stoichiometric LiNiO2. We find that this compound displays two distinct temperature regions where its magnetic behavior is anomalous. With the help of a statistical model based on the Kugel'-Khomskii Hamiltonian, we show that below T_of ~ 400 K, an orbitally-frustrated state characteristic of the triangular lattice is established. This then gives a solution to the long-standing controversial problem of the magnetic behavior in LiNiO2.

cond-mat.mtrl-sci↗
arXiv2000

Nonequilibrium molecular dynamics simulation of rapid directional solidification

We present the results of non-equilibrium molecular dynamics simulations for the growth of a solid binary alloy from its liquid phase. The regime of high pulling velocities, $V$, for which there is a progressive transition from solute segregation to solute trapping, is considered. In the segregation regime, we recover the exponential form of the concentration profile within the liquid phase. Solute trapping is shown to settle in progressively as $V$ is increased and our results are in good agreement with the theoretical predictions of Aziz [J. Appl. Phys. {\bf 53}, 1158 (1981)]. In addition, the fluid advection velocity is shown to remain directly proportional to $V$, even at the highest velocities considered here ($V\simeq10$ms$^{-1}$).

cond-mat.mtrl-sci↗
arXiv2000

Realistic simulations of Au(100): Grand Canonical Monte Carlo and Molecular Dynamics

The large surface density changes associated with the (100) noble metals surface hex-reconstruction suggest the use of non-particle conserving simulation methods. We present an example of a surface Grand Canonical Monte Carlo applied to the transformation of a square non reconstructed surface to the hexagonally covered low temperature stable Au(100). On the other hand, classical Molecular Dynamics allows to investigate microscopic details of the reconstruction dynamics, and we show, as an example, retraction of a step and its interplay with the surface reconstruction/deconstruction mechanism.

cond-mat.mtrl-sci↗
arXiv2000

Reentrant layering in rare gas adsorption: preroughening or premelting?

The reentrant layering transitions found in rare gas adsorption on solid substrates have conflictually been explained either in terms of preroughening (PR), or of top layer melting-solidification phenomena. We obtain adsorption isotherms of Lennard-Jones particles on an attractive substrate by off lattice Grand Canonical Monte Carlo (GCMC) simulation, and reproduce reentrant layering. Microscopic analysis, including layer-by-layer occupancies, surface diffusion and pair correlations, confirms the switch of the top surface layer from solid to quasi-liquid across the transition temperature. At the same time, layer occupancy is found at each jump to switch from close to full to close to half, indicating a disordered flat (DOF) surface and establishing preroughening as the underlying mechanism. Our results suggest that top layer melting is essential in triggering preroughening, which thus represents the threshold transition to surface melting in rare gas solids.

cond-mat.mtrl-sci↗
arXiv1999

Magnetic clusters formation in Li_{1-x}Ni_{1+x}O_2 compounds : experiments and numerical simulations

The magnetic properties of Li_{1-x}Ni_{1+x}O_2 compounds with x ranging between 0.02 and 0.2 are investigated. Magnetization and ac susceptibility measured at temperatures between 2 K and 300 K reveal a high sensitivity to x, the excess Nickel concentration. We introduce a percolation model describing the formation of Ni clusters and use an Ising model to simulate their magnetic properties. Numerical results, obtained by a Monte-Carlo technique, are compared to the experimental data. We show the existence of a critical concentration, x_c = 0.136, locating the Ni percolation threshold. The system is superparamagnetic for x x_c. The 180 Ni-O-Ni inter-plane super-exchange coupling J_\perp \simeq -110K is confirmed to be the predominant magnetic interaction. From the low temperature behavior, we find a clear indication of a 90 Ni-O-Ni intra-plane antiferromagnetic interaction $J_\parallel \simeq -1.5K$ which implies magnetic frustration.

cond-mat.mtrl-sci↗