相关论文: Accelerated atomistic simulation study on the stab…

The annealing kinetics of mobile intrinsic defects is investigated by an ab initio method based on density functional theory. The interstitial-vacancy recombination, the diffusion of vacancies and interstitials to defect sinks (e.g.…

The migration of point defects and formation of spin defects in 3C-SiC were investigated using molecular dynamics simulations, with migration barriers obtained from Nudged Elastic Band (NEB) calculations and finite temperature diffusivities…

The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the…

The diffusion of intrinsic defects in 3C-SiC is studied using an ab initio method based on density functional theory. The vacancies are shown to migrate on their own sublattice. The carbon split-interstitials and the two relevant silicon…

Silicon carbide (SiC) is one of the major cosmic dust components in carbon-rich environments. However, the formation of SiC dust is not well understood. In particular, the initial stages of the SiC condensation (i.e. the SiC nucleation)…

Silicon carbide, a semiconducting material, has gained importance in the fields of ceramics, electronics, and renewable energy due to its remarkable hardness and resistance. In this study, we delve into the impact of nuclear quantum motion,…

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…

We introduce a minimal model for realizing a fast-to-slow scrambling transition mediated by an auxiliary central qubit (c-qubit). The c-qubit is coupled to a spin-$1/2$ Ising model with local Ising interactions and tunable c-qubit-spin…

Using first-principles methods we performed a theoretical study of carbon clusters in silicon carbide nanowires. We examined small clusters with carbon interstitials and antisites in hydrogen-passivated SiC nanowires growth along the [100]…

In this work we study, theoretically, electronic mobility of the silicon carbide semiconductor in the 3C phase, named 3C-SiC. 3C-SiC has shown great potential for applications in extreme conditions. Thus, the study of the electronic…

The atomic structure and elastic properties of silicon carbide nanowires of different shapes and effective sizes were studied using density functional theory and classical molecular dynamics. The surface relaxation led to surface…

The structural optimization and energetics studies of SiC graphitic-like structures have been investigated theoretically in the context of formations of stable graphitic-like layer structures, single- and multi-walled nanotubes using the…

The self-assembly of anisotropic building blocks into complex spatial architectures is an important design strategy in material science but the mechanisms by which the anisotropic interactions influence the early-stage growth and formation…

We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…

Molecular dynamics simulations are performed to study spatially heterogeneous dynamics in a model of viscous silica above and below the critical temperature of the mode coupling theory, $T_{MCT}$. Specifically, we follow the evolution of…

Shortcuts to adiabaticity have been proposed to speed up the "slow" adiabatic transport of an atom or a wave packet of atoms. However, the freedom of the inverse engineering approach with appropriate boundary conditions provides thousands…

A class of silicon carbide cage clusters with two carbon atoms inside the silicon cage and with high stabilities are presented. The theoretical formalism used is Hartree-Fock theory followed by second order many body perturbation theory to…

We propose a structural path for the icosahedra <-> fcc transition in clusters and demonstrate the transition in Pb_13 by ab initio molecular-dynamics simulation. The proposed path can be described by using only two variables. The energy…

We study the silicon vacancy in 3C SiC as a color center of interest in the field of Quantum Technologies, focusing on its magnetic interaction with the SiC nuclear spin bath containing Si29 and C13 nuclei in their natural isotopic…

We have performed density functional calculations of the formation energies of substitutional transition metal (TM) defects, C vacancies, and C interstitial defects in TiC. In addition we have evaluated the migration energy barriers for C…