Related papers: Determining phase transition using potential energ…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of full shells. The original embedded atom method (EAM) was compared to the more…
Both simple and sophisticated models are frequently used in an attempt to understand how real nuclei breakup when subjected to large excitation energies, a process known as nuclear multifragmentation. Many of these models assume…
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields, in conjunction with effective characterisation methods. In…
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…
Using the isothermal molecular dynamics (MD), coalescence/sintering of Au nanoparticles (NPs) was simulated by employing the Nose-Hoover thermostat. The MD simulation was realized by using the well-known open program LAMMPS, its version for…
The melting of metallic nanoparticles is governed by surface pre-melting, a phenomenon traditionally modeled as the isotropic growth of a uniform liquid shell. Challenging this classical view, we report facet-dependent surface pre-melting…
In this work, we present an efficient framework that combines machine learning potential (MLP) and metadynamics to explore multi-dimensional free energy surfaces for investigating solid-solid phase transition. Based on the spectral…
Surface energies and surface elasticity largely affect the mechanical response of nanostructures as well as the physical phenomenon associated with surfaces such as evaporation and adsorption. Studying surface energies at finite…
This contribution is devoted to cover some technical aspects related to the use of the recently proposed energy probability distribution zeros in the study of phase transitions. This method is based on the partial knowledge of the partition…
Phase change materials (PCMs) hold considerable promise for thermal energy storage applications. However, designing a PCM system to meet specific performance presents a formidable challenge, given the intricate influence of multiple factors…
In a dense plasma environment, the energy levels of an ion shift relative to the isolated ion values. This shift is reflected in the optical spectrum of the plasma and can be measured in, for example, emission experiments. In this work, we…
A model is presented for obtaining the step formation energy for metallic islands on (111) surfaces from Monte Carlo simulations. This model is applied to homo (Cu/Cu(111), Ag/Ag(111)) and heteroepitaxy (Ag/Pt(111)) systems. The embedded…
We study inelastic neutrino scattering off hot nuclei for temperatures relevant under supernova conditions. The method we use is based on the quasiparticle random phase approximation extended to finite temperatures within the thermo field…
Consider a model of particles (nucleons) which has a two-body interaction which leads to bound composites with saturation properties. These properties are : all composites have the same density and the ground state energies of composites…
We propose a theoretical approach for predicting thermodynamics and kinetics of guest molecules in nanoporous materials. This statistical mechanical-based method requires a minimal set of physical parameters that may originate from…
The energetics of transition and noble metal (Rh, Pd, Cu) vicinal surfaces, i.e., surface energy, step energy, kink energy and electronic interactions between steps, is studied at 0K from electronic structure calculations in the…
Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach…
The energetic characteristics of two-shell carbon nanoparticles ("onions") with different shapes of second shell are calculated. The barriers of relative rotation of shells are found to be surprisingly small; therefore, free relative…
We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…
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…