Related papers: Molecular Dynamics Study of Defect Evolution Mecha…
The microscopic theory of atomic diffusion kinetics is used for f.c.c. substitutional solid solutions. Within this approach, the short-range order relaxation is due to the atomic migration. Experimental data on the time dependence of…
This article is devoted to investigation of cation self-diffusion mechanisms, taking place in UO2, UO2+x, and UO2-x crystals simulated under periodic (PBC) and isolated (IBC) boundary conditions using the method of molecular dynamics in the…
We present a comprehensive comparison of spin and energy dynamics in quantum and classical spin models on different geometries, ranging from one-dimensional chains, over quasi-one-dimensional ladders, to two-dimensional square lattices.…
Active matter is naturally out of equilibrium which results in the emergence of diverse dynamic steady states, including the omnipresent chaotic state known as the active turbulence. However, much less is known how active systems…
Two-dimensional simulations of the coarsening process of the isotropic/smectic-A phase transition are presented using a high-order Landau-de Gennes type free energy model. Defect annihilation laws for smectic disclinations, elementary…
In order to understand the origin of observed molecular cloud properties, it is critical to understand how clouds interact with their environments during their formation, growth, and collapse. It has been suggested that accretion-driven…
The enhancement of the sub-barrier fusion cross sections was explained as the lowering of the dynamical fusion barriers within the framework of the improved isospin-dependent quantum molecular dynamics (ImIQMD) model. The numbers of nucleon…
Based on density functional theory the noncentrosymmetric superconductor Mo_3Al_2C in its well established {\beta}-Mn type ($P4_{1}32$) crystal structure is investigated. In particular, its thermodynamical and dynamical stabilities are…
Cubic silicon carbide is an excellent platform for integration of defect qubits into established wafer scale device architectures for quantum information and sensing applications, where divacancy qubit, that is similar to the negatively…
Defects in semiconductors acting as optically active spin qubits are intriguing objects of fundamental study and future technological developments. These defect-based color centers are of particular interest for detection and response to…
Optically active solid-state spin defects are promising candidates for quantum applications, however a unified theoretical framework to predict their spin dynamics at high temperatures is not yet available. Here, using Kubo linear--response…
Molecular dynamics approaches use wave packets as nucleon wave functions to simulate the time evolution of nuclear reactions. It is crucial to activate the momentum fluctuation inherent in each wave packet so that it properly affects the…
This paper explores the interplay between quantum nuclear motion and anharmonicity, which causes nontrivial effects on the structural and dynamical characteristics of silicene, a two-dimensional (2D) allotrope of silicon with interesting…
Using collision driven discrete molecular dynamics (DMD), we investigate the thermodynamics and dynamics of systems of 500 dumbbell molecules interacting by a purely repulsive ramp-like discretized potential, consisting of $n$ steps of…
We present the results of a detailed theoretical study which meets the spatial and temporal criteria of the Debye-Hu\"ckel (DH) approximation on the variation of the transition energies as well as the oscillator strengths for the ${2p^53d\…
The treatment of convection remains a major weakness in the modelling of stellar evolution with one-dimensional (1D) codes. The ever increasing computing power makes now possible to simulate in 3D part of a star for a fraction of its life,…
Using the density functional tight binding method (DFTB) and the GFN1-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian, we have investigated the structural, electronic and magnetic properties of vacancy…
Mode-I fracture exhibits microbranching in the high velocity regime where the simple straight crack is unstable. For velocities below the instability, classic modeling using linear elasticity is valid. However, showing the existence of the…
The coupling of the charge carriers passing through a molecule bridging two bulky conductors with local vibrational modes of the molecule, gives rise to distinct features in the electronic transport properties on one hand, and to…
Molecular dynamics simulation is used to model the self-assembly of polyhedral shells containing 180 trapezoidal particles that correspond to the T=3 virus capsid. Three kinds of particle, differing only slightly in shape, are used to…