Related papers: Molecular Dynamics Simulation of Nanoporous Tungst…
Reversible hydrogen uptake and the metal/dielectric transition make the Mg/MgH$_2$ system a prime candidate for solid state hydrogen storage and dynamic plasmonics. However, high dehydrogenation temperatures and slow dehydrogenation hamper…
The proper design and synthesis of molecular junctions for the purpose of establishing percolative networks of conductive nanoparticles represent an opportunity to develop more efficient thermally-conductive nanocomposites, with several…
Recent molecular dynamics simulation methods have enabled thermal conductivity of bulk materials to be estimated. In these simulations, periodic boundary conditions are used to extend the system dimensions to the thermodynamic limit. Such a…
Plasmon-mediated superradiance for molecules around metallic nanospheres was proposed ten years ago. However, its demonstration has not been achieved yet due to the experimental difficulty of positioning molecules, and the theoretical…
The study of plasma physics under conditions of extreme temperatures, densities and electromagnetic field strengths is significant for our understanding of astrophysics, nuclear fusion and fundamental physics. These extreme physical systems…
Metallenes are atomically thin two-dimensional (2D) materials lacking a layered structure in the bulk form. They can be stabilized by nanoscale constrictions like pores in 2D covalent templates, but the isotropic metallic bonding makes…
We have calculated the migration barriers for surface diffusion on Tungsten. Our results form a self-sufficient parameterization for Kinetic Monte Carlo simulations of arbitrarily rough atomic tungsten surfaces, as well as nanostructures…
Tungsten, a plasma-facing material for future fusion reactors, may be exposed to air during abnormal operation or accidents. Only limited information is available on the evolution of related oxide phases. This work addresses the effect of…
The change in materials properties subjected to irradiation by highly energetic particles strongly depends on the irradiation dose rate. Atomistic simulations can in principle be used to predict microstructural evolution where experimental…
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…
Vacuum breakdowns in particle accelerators and other devices operating at high electric fields is a common problem in the operation of these devices. It has been proposed that the onset of vacuum breakdowns is associated with appearance of…
Bicontinuous nanoporous materials possess remarkable mechanical properties, such as higher specific strength and lower specific modulus compared to fully dense materials combined with low densities and high specific surface areas.…
Sintering of alumina nanoparticles is of interest both from the view of fundamental research as well as for industrial applications. Atomistic simulations are tailor-made for understanding and predicting the time- and temperature-dependent…
This study demonstrates the stabilization of a sequential combustor with Nanosecond Repetitively Pulsed Discharges (NRPD). A constant pressure sequential combustor offers key advantages compared to a conventional combustor, in particular, a…
In this paper theoretical and statistical/experimental criteria for determining the nanoscale strength of materials are proposed. In particular, quantized criteria in fracture mechanics, dynamic fracture mechanics and fatigue, as well as an…
We introduce a machine-learning interatomic potential for tungsten using the Gaussian Approximation Potential framework. We specifically focus on properties relevant for simulations of radiation-induced collision cascades and the damage…
The development of high-performance biomedical implants requires a deep understanding of the molecular interactions between water molecules and titanium (Ti) surfaces. In this study, fully atomistic molecular dynamics simulations were used…
Magnetic skyrmions are topologically-protected spin textures existing in helimagentic materials, which can be utilized as information carriers for non-volatile memories and logic circuits in spintronics. Searching simple and controllable…
Ferroelectric materials with switchable spontaneous polarization underpin non-volatile memories, transistors, sensors, and emerging neuromorphic chips. Their performance and stability are governed by polarization dynamics and domain…
Neural prosthetics are typically situated in an aggressive, biochemical environment that requires materials with superior stability and performance. These probes have dual functionalities of recording and stimulation. The material stability…