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The structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The…
We report density-functional based molecular dynamics simulations, that show that, with increasing pressure, liquid carbon undergoes a gradual transformation from a liquid with local three-fold coordination to a 'diamond-like' liquid. We…
A theoretical model of the formation of an amorphous phase during the quenching of a metallic melt is proposed. It has been shown that the appearance of a significant temperature gradient during the quenching of a metallic melt leads to…
Ramp compression experiments characterize high-pressure states of matter at temperatures well below those present in shock compression. However, because temperature is typically not directly measured during ramp compression, it is uncertain…
Mechanical shear deformations lead, in some cases, to effects similar to those resulting from ion irradiation. Here we characterize the effects of shear velocity and temperature on amorphous silicon (\aSi) modelled using classical molecular…
In the recent years graphitization of ion-beam induced amorphous layers became the basic tool for device fabrication in diamond. The etchable graphitic layers can be removed to form free-standing membranes into which the desired structures…
Accretional heating of Earth's interior during formation is pivotal to its subsequent thermal and chemical evolution. In particular, impact heating of Earth's core is expected, but its amplitude and radial distribution within the core is…
We have investigated the response of amorphous silicon (a-Si), in particular crystallization, to external mechanical shear deformations using classical molecular dynamics (MD) simulations and the empirical Environment Dependent Inter-atomic…
Nitrogen-Vacancy centers in diamond possess an electronic spin resonance that strongly depends on temperature, which makes them efficient temperature sensor with a sensitivity down to a few mK/$\sqrt{\rm Hz}$. However, the high thermal…
Atomic heating is a fundamental phenomenon governed by the thermal spike effect during energetic deposition. This work presented another insight into thermal spike using a coupled classical oscillator model instead of a typical heat…
Molecular dynamics simulations are used to model ion and neutral temperature evolution in partially-ionized atmospheric pressure plasma at different ionization fractions. Results show that ion-ion interactions are strongly coupled at…
Path-integral molecular dynamics (PIMD) simulations have been carried out to study the influence of quantum dynamics of carbon atoms on the properties of a single graphene layer. Finite-temperature properties were analyzed in the range from…
The mechanism responsible for the emission of clusters from heavy ion irradiated solids is proposed to be thermal spikes. Collision cascade-based theories describe atomic sputtering but cannot explain the consistently observed experimental…
Radiation creep and swelling are irreversible deformation phenomena occurring in materials irradiated even at low temperatures. On the microscopic scale, energetic particles initiate collision cascades, generating and eliminating defects…
1. Introduction 2. Molecular dynamics simulation of amorphous carbon structures 3. Atomistic simulation of the bombardment process during the BEN phase of diamond CVD 4. Growth of amorphous silicon 5. One-dimensional hopping in disordered…
Structural and mechanical properties of amorphous and nanocomposite carbon are investigated using tight-binding molecular dynamics and Monte Carlo simulations. In the case of amorphous carbon, we show that the variation of sp^3 fraction as…
At low temperatures, dynamics in amorphous silicon occurs through a sequence of discrete activated events that locally reorganize the topological network. Using the activation-relaxation technique, a data base containing over 8000 such…
Using molecular dynamics computer simulations we investigate how in silica the glass transition and the properties of the resulting glass depend on the cooling rate with which the sample is cooled. By coupling the system to a heat bath with…
Despite decades of extensive research on mechanical properties of diamond, much remains to be understood in term of plastic deformation mechanisms due to the poor deformability at room temperature. In a recent work in Advanced Materials, it…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…