Related papers: Molecular Dynamics Study of Defect Evolution Mecha…
Material properties controlled by evolving defect structures, such as mechanical response, often involve processes spanning many length and time scales which cannot be modeled using a single approach. We present a variety of new results…
This study explores the role of nucleon exchange for the generation of the fission fragment angular momenta. For a number of typical fission cases, samples of 10,000 shape evolutions are generated by Langevin simulation and, subsequently,…
Deviations of molecular shapes from spherical symmetry may give rise to a variety of novel phenomena, including their dynamic behavior. It has recently been predicted [Mazza \textit{et al}. Phys. Rev. Lett. \textbf{105}, 227802 (2010)] that…
We perform Discrete Element Method (DEM) simulations of granular particles (polystyrene spheres) vibrated inside a cubic container. The study investigates the evolution of the packing fraction with and without rotational friction at…
In this work we study the dynamic behaviour of compound shells of revolution partially filled with an ideal incompressible fluid based on boundary-value problems. New analytical mathematical model with corresponding discrete scheme for the…
Cells and organisms follow aligned structures in their environment, a process that can generate persistent migration paths. Kinetic transport equations are a popular modelling tool for describing biological movements at the mesoscopic…
Molecular dynamics (MD) simulations of successive collision cascades within the same simulation domain were performed using two different inter-atomic potentials (IAP) in tungsten, one EAM based and the other a `quantum accurate' machine…
The negatively charged silicon vacancy ($\mathrm{V_{Si}^-}$) in silicon carbide is a well-studied point defect for quantum applications. At the same time, a closer inspection of ensemble photoluminescence and electron paramagnetic resonance…
Molecular nanomagnets are among the first examples of spin systems of finite size and have been test-beds for addressing a range of elusive but important phenomena in quantum dynamics. In fact, for short-enough timescales the spin…
Standard spin-density functionals for the exchange-correlation energy of a many-electron ground state make serious self-interaction errors which can be corrected by the Perdew-Zunger self-interaction correction (SIC). We propose a…
Transport properties of asymmetric molecular structure are studied within the kinetic equation approach, taking into consideration the electron interaction in the self-consistent manner (SCF procedure). The device is made of a molecule…
The structure and energetics of Ge substitutional defects on the alpha-Sn/Ge(111) surface are analyzed using Density Functional Theory (DFT) molecular dynamics (MD) simulations. An isolated Ge defect induces a very local distortion of the…
MD simulations were conducted to study the self-interstitial migration in zirconium. By defining the crystal lattice point, at which more than one atom fall in the Wigner-Seitz cell of the lattice point, for the location of interstitial…
A 3D dynamical model is used to study the motion in the central parts of an elliptical galaxy, hosting a massive and dense nucleus. Our aim is to investigate the regular or chaotic character of the motion, with emphasis in the different…
Nanoscale precipitates in the microstructure of nickel-based superalloys hinder dislocation motion, which results in an extraordinary strengthening effect at elevated temperatures. We used molecular dynamics (MD) with classical effective…
The outward propagation of asymmetries introduced to originally axisymmetric turbulent flows is investigated, where 3D Batchelor vortices at high Reynolds numbers and with arbitrary swirl numbers are chosen as test cases. It is well known…
Spin-dynamics simulations have been used to investigate the dynamic behavior of RbMnF_3, treating it as a classical Heisenberg antiferromagnet on a simple cubic lattice. Time-evolutions of spin configurations were determined numerically…
Grain boundaries can exist as different grain boundary phases (also called complexions) with individual atomic structures. The thermodynamics of these defect phases in high-angle grain boundaries were studied mostly with atomistic and phase…
We reveal the microscopic self-diffusion process of compact tri-interstitials in silicon using a combination of molecular dynamics and nudged elastic band methods. We find that the compact tri-interstitial moves by a collective…
Single-layer atom or vacancy clusters in the presence of electromigration are studied theoretically assuming an isotropic medium. A variety of distinctive behaviors distinguish the response in the three standard limiting cases of periphery…