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Properties of Self-di-Interstitials in Copper: Molecular Dynamics Study
AbstractThe properties of self di-interstitials—clusters formed by two self-interstitial atoms—in fcc copper crystal have been studied by the...
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Diffusion Characteristics of Self-Point Defects in Copper: Molecular Dynamic Study
AbstractThe energetic, crystallographic, and diffusion characteristics of vacancies and self-interstitial atoms (SIAs) in a face-centered cubic (FCC)...
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Statics and dynamics of point boojums, line and modified Saturn ring topological defects in nematic confined geometry
In this paper we study the static structure and the dynamics of topological defects associated with isotropic droplets in nematic environment....
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Elastic Fields of Vacancy Voids and Their Interaction with Radiation Defects in Body Centered Cubic Metals Fe and V: Calculation Methods
AbstractThe calculation of the sink strengths of vacancy voids for radiation defects, which are the parameters of phenomenological models of...
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Calculation of GB Energies and Grain-Boundary Self-diffusion in Nickel and Verification of Borisov Relations for Various Symmetric Tilt Grain Boundaries
Symmetrical boundaries with tilt axes <100> , <110> and <111> in nickel have been studied using atomistic modeling methods. The energies of grain...
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Un-jamming due to energetic instability: statics to dynamics
AbstractJamming/un-jamming, the transition between solid- and fluid-like behavior in granular matter, is an ubiquitous phenomenon in need of a sound...
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Elastic Properties of Chiral Metallic Nanotubes Formed from Cubic Crystals
AbstractThe study analyzes the elastic properties of chiral metallic nanotubes formed by rolling up thin crystal plates with the [011] and [111]...
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Nanopore creation in MoS2 and graphene monolayers by nanoparticles impact: a reactive molecular dynamics study
In this work, extensive reactive molecular dynamics simulations are conducted to analyze the nanopore creation by nanoparticles impact over...
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Atomistic Simulation of Grain Boundaries in Niobium: Structure, Energy, Point Defects and Grain-Boundary Self-Diffusion
The < 110 > symmetric tilt grain boundaries in niobium have been studied by computer simulation methods. The structure and energies of the considered...
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Modeling of the Mechanical Properties of Chiral Metallic Nanotubes
AbstractThe work studies the mechanical properties of chiral metallic nanotubes by the molecular statics method. The atomic structure...
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Course 4: Granular Media: Some Ideas from Statistical Physics
These lecture notes cover the statics and glassy dynamics of granular media. Most of the lectures were in fact devoted to “force propagation” models....
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Molecular simulation and the collaborative computational projects
In the late 1970s, the embryonic UK research community in molecular simulation – physicists and physical chemists – organised itself around CCP5,...
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Microscopy on Thermal Capillary Waves in Demixed Colloid-Polymer Systems
Recently we have shown how to tune length- and timescales in demixed colloid-polymer dispersions in such a way that thermal capillary waves at the...
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THERMOELASTIC BEHAVIOR OF AN INCOMPRESSIBLE ELASTOMER AT FINITE STRAINS
AbstractParts made of elastomers usually work in a temperature range in which they exhibit highly elastic deformation. Thermal expansion is not a...
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Point Defects and Their Properties in the Fe20Ni20Cr20Co20Cu20 High-Entropy Alloy
The characteristics of interstitial atoms and vacancies in the Fe 20 Ni 20 Cr 20 Co 20 Cu 20 high-entropy alloy have been determined by the molecular dynamics...
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Coupling finite element method with large scale atomic/molecular massively parallel simulator (LAMMPS) for hierarchical multiscale simulations
AbstractIn this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics...
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Course 15: Kinetically Constrained Models and Driven Systems with Slow Dynamics
Three lattice models which exhibit slow dynamics are reviewed, namely the kinetically-constrained Fredrickson-Andersen and Kob-Andersen models, and...
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To the Static Stability of the Cross-Sectional Shape of a Pipeline, Cylindrical Shell, Carbon Nanotube
AbstractBased on the assumption about the initial deformed shape of the cross section of the pipeline, cylindrical shell, carbon nanotube (CNT)...
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Hydrostatics and Aerostatics
The conditions for hydrostaticHydrostatics and aerostaticAerostatics considerations are given and are introduced into the continuity...
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Molecular Dynamics Simulation of Structural and Transport Properties of Solid Solutions of Double Perovskites Based on PrBaCo2O5.5
AbstractThe oxygen diffusion has been simulated by the molecular dynamics method in the solid solutions of PrBaCo 2 O 5.5 -based double perovskites: PrBa
