相关论文: Melting Point Shift in Supported Metal Nanocluster…
We consider the contribution of thermal capillary waves to the interaction between a fluid-fluid interface and a nearby nanoparticle. Fluctuations are described thanks to an effective interaction potential which is derived using the…
The phonon thermal contribution to the melting temperature of nano-particles is inspected. The discrete summation of phonon states and its corresponding integration form as an approximation for a nano-particle or for a bulk system have been…
For powder samples of polynuclear metal complexes the dependence of the inelastic neutron scattering intensity on the momentum transfer Q is known to be described by a combination of so called interference terms. They reflect the interplay…
Kinetic Monte Carlo approach is developed to study aspects of sintering of dispersed nanoparticles of bimodal size distributions. We explore mechanisms of neck development when sintering is initiated at elevated temperatures for nanosize…
We report a molecular dynamics simulation of melting of tungsten (W) nanoparticles. The modified embedded atom method (MEAM) interatomic potentials are used to describe the interaction between tungsten atoms. The melting temperature of…
A general method to obtain a representation of the structural landscape of nanoparticles in terms of a limited number of variables is proposed. The method is applied to a large dataset of parallel tempering molecular dynamics simulations of…
We present results of density-functional calculations on the magnetic properties of Cr, Mn, Fe and Co nano-clusters (1 to 9 atoms large) supported on Cu(001) and Cu(111). The inter-atomic exchange coupling is found to depend on competing…
The process of nucleation of vapor bubbles from a superheated liquid and of liquid droplets from a supersaturated vapor is investigated using the Modified-Core van der Waals model Density Functional Theory (Lutsko, JCP 128, 184711 (2008)).…
We study geometric and energetic factors that partake in modifying properties of polymeric melts via inserting well-dispersed nanoscopic particles (NP). Model systems are polybutadiene melts including 10-150 atom atomic clusters (0.1-1.5%…
The effect of melting in planetary mantles plays a key role in their thermo-chemical evolution. Because of the laterally heterogeneous nature of melting, 3D numerical simulations are in principle necessary prohibiting us from exploring wide…
The paper presents the results of molecular dynamics study of the viscosity of nickel-containing binary metal melts for a wide range of temperatures, including the region of the equilibrium liquid phase and supercooled melt. It is shown…
The melting point of a material constitutes a pivotal property with profound implications across various disciplines of science, engineering, and technology. Recent advancements in machine learning potentials have revolutionized the field,…
Surface and volume plasmons excited in a metal cluster by moving electron and corresponding inelastic scattering spectra are studied based on the hydrodynamic approach. Along with the bulk losses traditionally taken into account, the…
We numerically investigate the mechanism of super rebounds for head-on collisions between nanoclusters in which the restitution coefficient is larger than unity. It is confirmed that the temperature and the entropy of the nanocluters…
This work investigates the mechanisms of crystal nucleation in metal melts, in dependence on the influence of their shape and volume. Investigations were conducted on both thin flat and bulk samples prepared of low-temperature Wood's metal…
A dimer of bound atoms cannot melt, only dissociate. Bulk metals show a well defined first order transition between their solid and liquid phases. The appearance of the melting transition is explored for increasing clusters sizes via the…
Finite systems in confining potentials are known to undergo structural transitions similar to phase transitions. However, these systems are inhomogeneous, and their "melting" point may depend on the position in the trap and vary with the…
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…
Using molecular dynamics simulation, we investigate the slow dynamics of a supercooled binary mixture of soft particles interacting with a generalized Hertzian potential. At low density, it displays typical slow dynamics near its glass…
In this study nanoscale structure and associated energy dissipation behavior of nanoparticulates of tungsten disulphide (WS2) and nanoparticles of gold (Au) were investigated by advanced scanning probe and electron microscopy techniques.…