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We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transferable machine-learning potential…
The molecular dynamics method, based on an empirical potential energy surface, was used to study the effect of catalyst particle size on the growth mechanism and structure of single-walled carbon nanotubes (SWNTs). The temperature for…
We report the first observation of temperature-controlled reentrant transition in simulations of mixtures of small and big particles interacting via soft repulsive potential in 2D. As temperature increases, the system passes from a fluid…
We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…
Temperature dependent conformations of linear polymer molecules adsorbed at carbon nanotube (CNT) interfaces are investigated through molecule dynamics simulations. Model polyethylene (PE) molecules are shown to have selective conformations…
Ensemble averaging of molecular states is fundamental for the experimental determination of thermodynamic quantities. A special case occurs for single-molecule investigations under equilibrium conditions, for which free energy, entropy and…
The most sensitive direct neutrino mass searches today are based on measurement of the endpoint of the beta spectrum of tritium to infer limits on the mass of the unobserved neutrino. To avoid the smearing associated with the distribution…
We investigate melting and undercooling in nanoscale (radius ~100 nm) gold particles that are levitated in a quadrupole ion (Paul) trap in a high vacuum environment. The particle is heated via laser illumination and probed using two main…
In this work we present a molecular dynamics simulation of a FFM experiment. The tip-sample interaction is studied by varying the normal force in the tip and the temperature of the surface. The friction force, cA, at zero load and the…
Evaporative cooling of helium nanodroplets is studied with a statistical rate model that includes, for the first time, angular momentum conservation as a constraint on the accessible droplet states. It is found that while the final…
The investigation of the deformation behaviour of intermetallic phases is mostly limited to high temperatures due to their low ductility at ambient temperature. Therefore, within this study, nanoindentation experiments on the Al$_{2}$Cu…
Deformation plasticity mechanisms in alloys and compounds may unveil the material capacity towards optimal mechanical properties. We conduct a series of molecular dynamics (MD) simulations to investigate plasticity mechanisms due to…
The thermal and mechanical behaviors of powders are important for various additive manufacturing technologies. For powder bed fusion, capturing the temperature profile and the packing structure of the powders prior to melting is challenging…
Surface melting temperature is well-known significantly lower than the bulk melting point. But we find that the interior melting temperature in ultrathin nanowires is lower than that of the surface melting . The thermal stability of helical…
The embedded atom method (EAM) potentials are probably the most widely used interatomic potentials for metals and alloys. However, the EAM potentials impose three constraints on elastic constants that are inconsistent with experiments. At a…
Faceted shapes, such as polyhedra, are commonly found in systems of nanoscale, colloidal, and granular particles. Many interesting physical phenomena, like crystal nucleation and growth, vacancy motion, and glassy dynamics are challenging…
We performed first-principles molecular dynamics calculations for lithium using the projector augmented waves method and the generalized gradient approximation as exchange-correlation energy. The melting curve of lithium was computed using…
Thermodynamic properties of the particles interacting through smooth version of Stell-Hemmer interaction were studied using Wertheim's thermodynamic perturbation theory. The temperature dependence of molar volume, heat capacity, isothermal…
Despite numerous efforts from numerical approaches to complement experimental measurements, several fundamental challenges have still hindered one's ability to truly provide an atomistic picture of the nucleation process in nanocrystals.…
The thermal stabilization of thin gold nanowires with a diameter of about 2 nm by surfactants is investigated by means of classical molecular dynamics simulations. While the well-known melting point depression leads to a much lower melting…