Related papers: Melting tungsten nanoparticles: a molecular dynami…
Molecular dynamics (MD) simulations were performed to study the cumulative bombardments of low-energy (60-200 eV) helium (He) atoms on tungsten (W) surfaces. The behaviour of He and the response of the W surface were investigated. The He…
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
We develop a combined theoretical and experimental method for estimating the amount of heating that occurs in metallic nanoparticles that are being imaged in an electron microscope. We model the thermal transport between the nanoparticle…
Based on ab initio calculations, a Finnis-Sinclair-type interatomic potential for W-W interactions has been developed. The modified potential is able to reproduce the correct formation energies of self-interstitial atom defects in tungsten,…
Materials used in commercial D-T fusion reactors will be exposed to irradiation and a mixture of helium and hydrogen plasma. Modeling the microstructural evolution of such materials requires the use of large-scale molecular dynamics…
The phonon thermal contribution to the melting temperature of nano-particles is inspected. Unlike in periodic boundary condition, under a general boundary condition the integration volume of low energy phonon for a nano-particle is more…
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…
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…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
A precision measurement of the photoionization of pure sodium and potassium nanoparticles isolated in a beam enabled an accurate determination of their work functions as a function of temperature. In addition to resolving and quantifying…
We study the coalescence of nanoscale metal clusters in an inert-gas atmosphere using constant-energy molecular dynamics. The coalescence proceeds via atomic diffusion with the release of surface energy raising the temperature. If the…
This work presents the numerical simulation of the melting process of a particle injected in a plasma jet. The plasma process is nowadays applied to produce thin coatings on metal mechanical components with the aim of improving the surface…
We present a detailed molecular-dynamics study of the melting, freezing, and coalescence of gold nanoclusters within the framework of the embedded-atom method. Concerning melting, we find the process to first affect the surface…
The heating of particles by plasma radiation plays a critical role in space science involving dusty plasma as well as in industrial processes such as plasma vapor deposition, microchip production, etching and plasma fusion. Numerical…
The mechanisms of physical and chemical interactions of low temperature plasmas with surfaces can be fruitfully explored using molecular dynamics (MD) simulations. MD simulations follow the detailed motion of sets of interacting atoms…
The temperature dependence of mechanical properties of steel nanowires with varying carbon content was studied using molecular dynamics simulations. Four interatomic potentials were assessed, with the Modified Embedded Atom Method (MEAM)…
The thermal stability and melting behavior of ultrathin titanium nanowires with multi-shell cylindrical structures are studied using molecular dynamic simulation. The melting temperatures of titanium nanowires show remarkable dependence on…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
We show that the effect of size dependence of the melting temperature of nanocrystals may be used to govern anomalies of thermodynamic properties of nanocrystals in the premelting range. For example, if temperature of nanocrystals is near…
In order to clarify the relationship between the phonon spectra of nanoparticles and their melting temperature, we studied in detail the size-dependent low energy vibration modes. A minimum model with atoms on a lattice and harmonic…