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Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
An impedance spectroscopy (IS) is a versatile tool to study the effect of grains (bulk), grain boundaries and electrode-electrolyte interface on dielectric and electrical properties of electro-ceramics. This study only focuses the high…
In this work, we investigate the ionization of silicon by electron impacts in hot plasmas. Our calculations of the cross sections and rates rely on the Coulomb-Born-Exchange, Binary-Encounter-Dipole and Distorted-Wave methods implemented in…
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…
Aluminum-Copper (Al-Cu) alloys are essential materials for weight reduction critical structures in the aerospace and automotive industries, yet achieving their maximum ultrahigh-strength potential remains limited by nanoscale defect control…
1T-TiSe2 has a semimetallic band structure at room temperature and undergoes phase transition to a triple-q charge density wave (CDW) state with a commensurate superlattice structure (2a * 2a * 2c) below Tc ~ 200 K at ambient pressure. This…
For the construction of the ATLAS Inner Tracker strip detector, silicon strip sensor modules are glued directly onto carbon fibre support structures using a soft silicone gel. During tests at temperatures below \unit[-35]{$^{\circ}$C},…
Employing density functional theory calculations we explore initial stage of competitive alloying of co-deposited silver and indium atoms into a silicon surface. Particularly, we identify respective adsorption positions and activation…
We report an investigation of the structural and electronic properties of hybrid superconductor/ferromagnet (S/F) bilayers of composition Nb/Cu$_{60}$Ni$_{40}$ prepared by magnetron sputtering. X-ray and neutron reflectometry show that both…
Laser pulses with a duration of the order of femtoseconds lead to a strong excitation, heating and potentially to ablation of the irradiated material. During the time of strong excitation, the interaction of the atoms and thus the material…
The observance of vortex and anti-vortex effects in bulk crystals can prove the existence of phase-disordered superconductivity in the bulk. To gain insights into the mechanisms that govern superconducting transition in copper oxide…
Ni/Al reactive multilayers are promising materials for applications requiring controlled local energy release and superior mechanical performance. This study systematically investigates the impact of compositional variations, ranging from…
Nanoporosity in silicon results in an interface-dominated mechanics, fluidics and photonics that are often superior to the ones of the bulk material. However, their active control, e.g. as a response to electronic stimuli, is challenging…
Reactive multilayer thin films, a class of energetic materials, are increasingly recognized for their potential in joining applications, utilizing the chemical energy released as heat during exothermic reactions. These materials hold also…
We study the effect of Stacking Fault Energy (SFE) on the deformation behaviour of copper and copper-aluminium alloys using Molecular Dynamics (MD) simulation. We find that both yield stress and the magnitude of stress drop at yield…
The nucleation and structure of silicon nanocrystals formed by different preparation conditions and silicon concentration (28 - 70 area %) have been studied using Transmission Electron Microscopy (TEM), Energy Filtered TEM (EFTEM) and…
We observe the large enhancement in the dielectric response near the percolation threshold in a composite nanoparticle system consisting of metallic RuO$_2$ grains embedded into dielectric CaCu$_3$Ti$_4$O$_1$$_2$ (CCTO) matrix and annealed…
The dynamics of amorphous silicon at low temperatures can be characterized by a sequence of discrete activated events, through which the topological network is locally reorganized. Using the activation-relaxation technique, we create more…
Nm-range forces acting between calcite surfaces in water affect macroscopic properties of carbonate rocks and calcite-based granular materials, and are significantly influenced by calcite surface recrystallization. We suggest that the…
Diffusion plays a key role in microstructure evolution at multicomponent alloys: diffusion controls the kinetics of phase transformations and alloy homogenization. This study aims at developing computationally efficient approaches to…