Related papers: Metallic nanowires: multi-shelled or filled ?
After making a cold weld by pressing two clean metal surfaces together, upon gradually separating the two pieces a metallic nanowire is formed, which progressively thins down to a single atom before contact is lost. In previous experiments…
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…
Intermetallic clathrates are candidate materials for thermoelectric applications above room temperature. Here we explore whether their intrinsically low lattice thermal conductivities can be further reduced by nanostructuring and whether…
We present a study of the elongation and rupture of gold-silver alloy nanowires. Atomistic details of the evolution were derived from time-resolved atomic resolution transmission electron microscopy and molecular dynamics simulations. The…
We report experiments on aluminum nanowires in ultra-high vacuum at room temperature that reveal a periodic spectrum of exceptionally stable structures. Two "magic" series of stable structures are observed: At low conductance, the formation…
We propose a modified form of pair potential for metals. The parameters of the potential are obtained by fitting the cold curve of the potential to that obtained from the ab-initio calculations. Parameters have been obtained for Aluminum,…
While most of the experimental studies are dealing with partially oxidized metallic nanosolids, their behaviour is not well understood theoretically. To this end we utilized molecular dynamics simulation and charge-optimized many-body…
Bulk metallic glasses (BMGs) are amorphous alloys with desirable mechanical properties and processing capabilities. To date, the design of new BMGs has largely employed empirical rules and trial-and-error experimental approaches. Ab initio…
We present large scale electronic structure based molecular dynamics simulations of liquid methane at planetary conditions. In particular, we address the controversy of whether or not the interior of Uranus and Neptune consists of diamond.…
The structural, electronic, and magnetic properties of ultrathin Cu-coated Co nanowires have been studied by using empirical genetic algorithm simulations and a tight-binding $spd$ model Hamiltonian in the unrestricted Hartree-Hock…
Laser ablation is often explained by a two-temperature model (TTM) with different electron and lattice temperatures. To realize a classical molecular dynamics simulation of the TTM, we propose an extension of the embedded atom method to…
Numerical simulation is employed to study dynamical heterogeneities in model harmonic glasses whose atoms interact via three variants of the Lennard-Jones potential (monoatomic full Lennard-Jones, soft spheres, binary mixture).…
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)…
While nanoalloys are of paramount scientific and practical interests, the main processes leading to their formation are still poorly understood. Key structural features in the alloy systems, including crystal phase, chemical ordering, and…
Atomic scale nanowires attract enormous interest in a wide range of fields. On the one hand, due to their quasi-one-dimensional nature, they can act as a experimental testbed for exotic physics: Peierls instability, charge density waves,…
We study ground states of a hybrid system consisting of a polymer and an attractive nanowire by means of computer simulations. Depending on structural and energetic properties of the substrate, we find different adsorbed polymer…
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…
Atom-light interactions in nano-scale systems hold great promise for novel technologies based on integrated emitters and optical modes. We present the design architecture, construction method, and characterization of an all-glass…
At millimeter dimension or less, the conventional bonding technology in electronic assembly relies heavily on reflow soldering and suffers from severe performance and reliability degradation. Meanwhile, the traditional high temperature…
We consider the question of the amorphization of metallic alloys by melt quenching, as predicted by molecular dynamics simulations with semi-empirical potentials. The parametrization of the potentials is discussed on the example of the…