Related papers: Defect formation dynamics during CdTe overlayer gr…
One of the main sources of error associated with the calculation of defect formation energies using plane-wave Density Functional Theory (DFT) is finite size error resulting from the use of relatively small simulation cells and periodic…
The Point Defect Model (PDM) is known for over 40 years and has brought deeper insight to the understanding of passivity. During the last decades it has seen several changes and refinements, and it has been widely used to analyze growth…
The prediction of upcoming events in industrial processes has been a long-standing research goal since it enables optimization of manufacturing parameters, planning of equipment maintenance and more importantly prediction and eventually…
We investigate cosmological structure formation seeded by topological defects which may form during a phase transition in the early universe. First we derive a partially new, local and gauge invariant system of perturbation equations to…
Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…
Recent experiments involving CdTe films grown on Si(111) substrates by hot wall epitaxy revealed features not previously observed [S. O. Ferreira \textit{et al.}, J. Appl. Phys. \textbf{93}, 1195 (2003)]. This system, which follows the…
Transformer-based PDE surrogates achieve remarkable performance but face two key challenges: fixed patch sizes cause systematic error accumulation at harmonic frequencies, and computational costs remain inflexible regardless of problem…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
Control on spatial location and density of defects in 2D materials can be achieved using electron beam irradiation. Conversely, ultralow accelerating voltages (less than or equal to 5kV) are used to measure surface morphology, with no…
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…
Deep generative models have recently achieved superior performance in 3D molecule generation. Most of them first generate atoms and then add chemical bonds based on the generated atoms in a post-processing manner. However, there might be no…
Uncontrollable dendrites growth during electrochemical cycles leads to low Coulombic efficiency and critical safety issues in Li metal batteries. Hence, a comprehensive understanding of the dendrite formation mechanism is essential for…
Aero-optical beam control relies on the development of low-latency forecasting techniques to quickly predict wavefronts aberrated by the Turbulent Boundary Layer (TBL) around an airborne optical system, and its study applies to a…
We demonstrate an atomic force microscopy based method for estimation of defect density by identification of threading dislocations on a non-flat surface resulting from metamorphic growth. The discussed technique can be applied as an…
The Cu2ZnSn(S, Se)4 (CZTSSe) emerging inorganic solar cell is highly promising for accelerating the large-scale and low-cost applications of thin-film photovoltaics. It possesses distinct advantages such as abundant and non-toxic…
We propose a method for crystal structure prediction based on a new structure generation algorithm and on-lattice machine learning interatomic potentials. Our algorithm generates the atomic configurations assigning atomic species to sites…
Dopants can significantly affect the properties of oxide ceramics through their impact on the property-determined microstructure characteristics such as grain boundary (GB) segregation, space charge layer formation in the GB vicinity, and…
Defects are a universal feature of crystalline solids, dictating the key properties and performance of many functional materials. Given their crucial importance yet inherent difficulty in measuring experimentally, computational methods…
The free-form deformation model can represent a wide range of non-rigid deformations by manipulating a control point lattice over the image. However, due to a large number of parameters, it is challenging to fit the free-form deformation…
Density functional theory (DFT) has become a standard tool for the study of point defects in materials. However, finding the most stable defective structures remains a very challenging task as it involves the solution of a multimodal…