相关论文: Towards predictive atomistic simulations of SiC cr…

We present a new method for simulating crystal growth by energetic beam deposition. The method combines a Kinetic Monte-Carlo simulation for the thermal surface diffusion with a small scale molecular dynamics simulation of every single…

We investigate the influence of step edge diffusion (SED) and desorption on Molecular Beam Epitaxy (MBE) using kinetic Monte-Carlo simulations of the solid-on-solid (SOS) model. Based on these investigations we propose two strategies to…

We present a stochastic simulation method designed to study at an atomic resolution the growth kinetics of compounds characterized by the sp3-type bonding symmetry. Formalization and implementation details are discussed for the particular…

The role of step edge diffusion (SED) in epitaxial growth is investigated. To this end we revisit and extend a recently introduced simple cubic solid-on-solid model, which exhibits the formation and coarsening of pyramid or mound like…

We use a new, quantum-mechanics-based bond-order potential (BOP) to reveal melt-growth dynamics and fine-scale defect formation mechanisms in CdTe crystals. Previous molecular dynamics simulations of semiconductors have shown qualitatively…

This work reports on the development of a new approach to the multiscale computational modelling of the focused electron beam-induced deposition (FEBID), realised using the advanced software packages: MBN Explorer and MBN Studio. Our…

The presence of atomic-scale defects at multilayer interfaces significantly degrades performance in CdTe-based photovoltaic technologies. The ability to accurately predict and understand defect formation mechanisms during overlayer growth…

An improved version of a recently developed stochastic cluster dynamics (SCD) method {[}Marian, J. and Bulatov, V. V., {\it J. Nucl. Mater.} \textbf{415} (2014) 84-95{]} is introduced as an alternative to rate theory (RT) methods for…

Ice nucleation plays a significant role in a large number of natural and technological processes, but it is challenging to investigate experimentally because of the small time (ns) and short length scales (nm) involved. On the other hand,…

The growth of a methane hydrate seed within a silica slit pore of fixed width has been studied using AllAtom Molecular Dynamics (AA-MD). An AA force field has been used to describe the molecules of the solid silica substrate, with a-quartz…

Designing metal-organic frameworks (MOFs) synthesis protocols is currently largely driven by trial-and-error, since we lack fundamental understanding of the molecular level mechanisms that underlie their self-assembly processes. Previous…

CdTe has been a special semiconductor for constructing the lowest-cost solar cells and the CdTe-based Cd1-xZnxTe alloy has been the leading semiconductor for radiation detection applications. The performance currently achieved for the…

Parallel Molecular Dynamics simulations are conducted for describing growth on surfaces with different kind of roughness: a perfect ordered crystalline flat graphite surface, a disordered rough graphite surface and flat surface with an…

Using kinetic Monte-Carlo simulations of a Solid-on-Solid model we investigate the influence of step edge diffusion (SED) and evaporation on Molecular Beam Epitaxy (MBE). Based on these investigations we propose two strategies to optimize…

The crystal nucleation from liquid in most cases is too rare to be accessed within the limited timescales of the conventional molecular dynamics (MD) simulation. Here, we developed a "persistent embryo" method to facilitate crystal…

In recent years, diffusion-based models have demonstrated exceptional performance in searching for simultaneously stable, unique, and novel (S.U.N.) crystalline materials. However, most of these models don't have the ability to change the…

The interaction of mass-selected atomic clusters and nanoparticles with surfaces attracts strong interest in view of fundamental research and technological applications. Understanding dynamics of the deposition process is important for…

The (1+1)-dimensional kinetic model of crystal growth with simulated self-attraction and random sequential or parallel dynamics is introduced and studied via Monte-Carlo simulations. To imitate the attraction of absorbing atoms the…

This work presents a practical finite element modeling strategy, the Crack Element Method (CEM), for simulating the dynamic crack propagation in two-dimensional structures. The method employs an element-splitting algorithm based on the…

A combination of first principle molecular dynamics (MD) simulations with a rate equation model (MD-RE approach) is presented to study the trapping and the scattering of rare gas atoms from metal surfaces. The temporal evolution of the atom…