Related papers: Capturing thin-film microstructure contributions d…
A newly developed fast molecular-dynamics method is applied to BaTiO3 ferroelectric thin-film capacitors with short-circuited electrodes or under applied voltage. The molecular-dynamics simulations based on a first-principles effective…
Understanding the nucleation and growth of polycrystalline thin films is a long-standing goal. Polycrystalline films have many grains with different orientations that affect thin-film properties. Numerous studies have been done to determine…
Atomistic modelling of magnetic materials provides unprecedented detail about the underlying physical processes that govern their macroscopic properties, and allows the simulation of complex effects such as surface anisotropy, ultrafast…
For three-dimensional mono-layer molecularly thin-film lubrication, it is found that elasticity of the substrate affects tribological behaviors of a thin fluid film confined by two solid substrates.To account for the elastic effects, a…
Controlling nanostructure from molecular, crystal lattice to the electrode level remains as arts in practice, where nucleation and growth of the crystals still require more fundamental understanding and precise control to shape the…
Interfaces play critical roles in materials, and are usually both structurally and compositionally complex microstructural features. The precise characterization of their nature in three-dimensions at the atomic-scale is one of the grand…
Plasmonic structures are often fabricated by lithographic patterning of a thin metallic film. Properties of the thin film are intimately related to the quality of the resulting structures. Here we compare two kinds of thin gold films on…
Although the principal physical behaviour of a material is inherently connected to its fundamental crystal structure, the behaviours observed in the real-world are often driven by the microstructure, which for many polycrystalline…
The demanding experimental access to the ultrafast dynamics of materials challenges our understanding of their electronic response to applied strong laser fields. For this purpose, trapped ultracold atoms with highly controllable potentials…
The properties of bulk nanostructured materials are often controlled by atomic scale features like segregation along defects or composition gradients. Here we discuss about the complimentary use of TEM and APT to obtain a full description…
In this work, we investigate the sensitivity of the microstructure and mechanical properties of an ultrafast heat treated low carbon-steel to the peak temperature. In all studied cases, the steel was heated within the intercritical…
Molecular dynamics simulations are used to study contact between a rigid, nonadhesive, spherical tip with radius of order 30nm and a flat elastic substrate covered with a fluid monolayer of adsorbed chain molecules. Previous studies of bare…
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.…
It remains a prime question of how to describe the optical properties of large molecular clusters accurately. Quantum chemical methods capture essential electronic details but are infeasible for entire clusters, while optical simulations…
Ti$_{1-x-y}$Al$_{x}$Zr$_{y}$N cubic alloys within the 25-70\% Al composition range have high age-hardening capabilities due to metastable phase transition pathways at high temperatures. They are thus ideal candidates for ultra-hard…
It was experimentally found that the evolution of dielectric loss with processing temperature displays a common trend in ferroelectric and dielectric thin oxide films: firstly an increase and then a decrease in dielectric loss when the…
Here we propose a new computational approach to light-to-matter interactions in silicon nanopillars, which simulates heat generation and propagation dynamics occurring in continuous wave laser processing over a wide temporal range (from 1…
Solidification governs the microstructure and, therefore, the mechanical response of metal components, yet the atomistic details of nucleation and defect formation are often difficult to determine experimentally. Molecular dynamics can…
This paper introduces a new approach for simulating magnetic properties of nanocomposites comprising magnetic particles embedded in a non-magnetic matrix, taking into account the 3D structure of the system in which particles' positions…
Numerical Simulations are employed to create amorphous nano-films of a chosen thickness on a crystalline substrate which induces strain on the film. The films are grown by a vapor deposition technique which was recently developed to create…