相关论文: Ge condensation under SiGe oxidization: from Molec…

We performed classical molecular dynamics simulations to investigate, from an atomistic point of view, the formation of dislocations during the epitaxial growth of Ge on Si. We show that simulations at 900 and 1000 K with deposition rates…

The thermal growth of silicon oxide films on Si in dry O2 is modelled as a dynamical system, assuming that it is basically a diffusion-reaction phenomenon. Relevant findings of the last decade are incorporated, as structure and composition…

(Al,Cr)2O3 coatings with Al/(Al+Cr) = 0.5 or Al = 70 at.%, doped with 0, 5 or 10 at.% Si, were deposited on hard metal and Si(100) substrates to elucidate the influence of Si on the resulting coatings. The chemical analysis of the coatings…

Molecular dynamics and parallel-replica dynamics simulations are applied to investigate the atomic structures and diffusion processes at {\text{Al}\{111\}}\parallel{\text{Si}}\{111\} interphase boundaries constructed by simulated vapor…

The report studies transformation of a Ge granular film deposited at room temperature on the Si(001) surface to the Ge/Si(001) heterostructure as a result of rapid heating and annealing at 600C. As a result of the short-term annealing at…

Metal coordination is ubiquitous in Nature and central in many applications ranging from nanotechnology to catalysis and environmental chemistry. Complex formation results from the subtle interplay between different thermodynamic, kinetic,…

Atomistic simulations are used to study linear complexion formation at dislocations in a body-centered cubic Fe-Ni alloy. Driven by Ni segregation, precipitation of the metastable B2-FeNi and stable L10-FeNi phases occurs along the…

We use synthetic sightlines drawn through snapshots of the Technicolor Dawn simulations to explore how the statistics of neutral oxygen OI absorbers respond to hydrogen reionization. The ionization state of the circumgalactic medium (CGM)…

Using ab initio molecular dynamics (AIMD) simulations, based on density functional theory that also accounts for van der Waals interactions, we study the oxidation of gas phase CO on MoSe$_2$ with a Se vacancy and oxygen coverage of…

Condensation of a liquid droplet from a supersaturated vapour phase is initiated by a prototypical nucleation event. As such it is challenging to compute its rate from atomistic molecular dynamics simulations. In fact at realistic…

This paper offers a study of oxygen dissolution into a solid, and its consequences on the mechanical behaviour of the material. In fact, mechanical strains strongly influence the oxidation processes and may be, in some materials,…

In this work we study the high pressure behaviour of liquid and glassy GeO2 by means of molecular dynamics simulations. The interaction potential, which includes dipole polarization effects, was parameterized from first-principles…

We report on the origin of high Si flux observed during the use of Si as a doping source in plasma assisted MBE growth of \b{eta}-Ga2O3. We show on the basis of secondary ion mass spectroscopy (SIMS) analysis that Si flux is not limited by…

Ultraviolet nanosecond laser annealing (LA) is a powerful tool where strongly confined heating and melting are desirable. In semiconductor technologies the importance of LA increases with the increasing complexity of the proposed…

We employ molecular dynamic simulations to study the reduction process of graphene-oxide (GO) in a chemically active environment enriched with hydrogen. We examine the concentration and pressure of hydrogen gas as a function of temperature…

The development of accurate methods for determining how alloy surfaces spontaneously restructure under reactive and corrosive environments is a key, long-standing, grand challenge in materials science. Current oxidation models, such as…

A molecular dynamics simulation of SPC/E water confined in a Silica pore is presented. The pore has been constructed to reproduce the average properties of a pore of Vycor glass. Due to the confinement and to the presence of a strong…

Enhancing properties and performances of aluminium alloys by a control of their solidification is pivotal in automotive and aerospace industries. The fundamental role of the structure-diffusion relationship is investigated for Al-Mg-Si…

Thermal stability of hydrogenated amorphous Si/Ge multilayers has been investigated by Scanning Electron Microscopy (SEM), Transmission Electron Microscopy (TEM) and Small-Angle X-Ray Diffraction (SAXRD) techniques. Amorphous H-Si/Ge…

Tight binding molecular dynamics simulations, with a non orthogonal basis set, are performed to study the fragmentation of carbon fullerenes doped with up to six silicon atoms. Both substitutional and adsorbed cases are considered. The…