Related papers: Sintering-coalescence transition on the nanoscale …
In this study, the melting and coalescence of Au nanoparticles were investigated using molecular dynamics simulation. The melting points of nanoparticles were calculated by studying the potential energy and Lindemann indices as a function…
Aluminum-Copper (Al-Cu) alloys are essential materials for weight reduction critical structures in the aerospace and automotive industries, yet achieving their maximum ultrahigh-strength potential remains limited by nanoscale defect control…
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…
Melting of uranium dioxide (UO2) nanocrystals has been studied by molecular dynamics (MD) simulation. Ten recent and widely used sets of pair potentials were assessed in the rigid ion approximation. Both isolated (in vacuum) and periodic…
In-situ transmission electron microscopy (TEM) studies reveal key insights into the structural and chemical evolution of nanoparticles (NPs) under external stimuli like heating and biasing, which is critical for evaluating their suitability…
Nuclear liquid-gas phase transitions are investigated in the framework of static antisymmetrized molecular dynamics (static AMD) model under either a constant volume or a constant pressure. A deuteron quadrupole momentum fluctuation…
We use molecular dynamics computer simulations to investigate a critical temperature T_c for a dynamical glass transition as proposed by the mode-coupling theory (MCT) of dense liquids in a glass forming Ni_{0.8}Zr_{0.2}-system. The…
In this paper we have explored computationally the solidification process of large nickel clusters. This process has the characteristic features of the first order phase transition occurring in a finite system. The focus of our research is…
Sintering, as a thermal process at elevated temperature below the melting point, is widely used to bond contacting particles into engineering products such as ceramics, metals, polymers, and cemented carbides. Modelling and simulation as…
At the present paper we have computed non-ergodicity paramater from Molecular Dynamics (MD) Simulation data after the mode-coupling theory (MCT) for a glass transition. MCT of dense liquids marks the dynamic glass-transition through a…
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…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of shells (55-28741 atoms). The embedded atom method was used to describe the…
We present 3D Newtonian simulations of the coalescence of two neutron stars, using a Smoothed Particle Hydrodynamics (SPH) code. We begin the simulations with the two stars in a hard, circular binary, and have them spiral together as…
The crystal nucleation from liquid in most cases is too rare to be accessed within the limited timescales of the conventional molecular dynamics (MD) simulation. Here, we developed a "persistent embryo" method to facilitate crystal…
Nanoparticle sintering remains a critical challenge in heterogeneous catalysis. In this work, we present a unified deep potential (DP) model for Cu nanoparticles on three Al$_2$O$_3$ surfaces ($\gamma$-Al$_2$O$_3$(100),…
While molecular dynamics (MD) is a very useful computational method for atomistic simulations, modeling the interatomic interactions for reliable MD simulations of real materials has been a long-standing challenge. In 2007, Behler and…
The thermodynamic behavior of calcium oxide (\ce{CaO}) under high temperature and pressure conditions is critical for understanding the physics of planetary interiors. This study employs molecular dynamics (MD) simulations, including both…
Molecular dynamic (MD) simulations are applied to investigate the dependency of the kinetic friction coefficient on the temperature at the nano-scale. The system is comprised of an aluminum spherical particle consisting of 32000 atoms in an…
In this work we investigate the transient solidification of a Lennard-Jones liquid using non-equilibrium molecular dynamics simulations and continuum heat transfer theory. The simulations are performed in slab-shaped boxes, where a cold…
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…