相关论文: Identifying the ground state structures of point d…

Defects are ubiquitous in solids and strongly influence materials' mechanical and functional properties. However, non-destructive characterization and quantification of defects, especially when multiple types coexist, remain a long-standing…

Point defects have a strong influence on the physical properties of materials, often dominating the electronic and optical behavior in semiconductors and insulators. The simulation and analysis of point defects is therefore crucial for…

Defects influence the properties and functionality of all crystalline materials. For instance, point defects participate in electronic (e.g. carrier generation and recombination) and optical (e.g. absorption and emission) processes critical…

Point defects are ubiquitous in solid-state compounds, dictating many functional properties such as conductivity, catalytic activity and carrier recombination. Over the past decade, the prevalence of metastable defect geometries and their…

Point defects affect material properties by altering electronic states and modifying local bonding environments. However, high-throughput first-principles simulations of point defects are costly due to large simulation cells and complex…

Site-occupancy disorder, defined as the non-periodic occupation of lattice sites in a crystal structure, is a ubiquitous phenomenon in solid-state physics and chemistry. Examples are mineral solid solutions, synthetic non-stoichiometric…

Deviations from the perfect atomic arrangements in crystals play an important role in affecting their properties. Similarly, diffusion of such deviations is behind many microstructural changes in solids. However, observation of point defect…

Understanding elementary mechanisms behind solid-state phase transformations and reactions is the key to optimizing desired functional properties of many technologically relevant materials. Recent advances in scanning transmission electron…

We study the structure and elastic energy of the ground states of crystalline caps conforming to a spherical surface. These ground states consist of positive disclination defects in structures spanning from flat and weakly curved crystals…

The analysis of defects and defect dynamics in crystalline materials is important for fundamental science and for a wide range of applied engineering. With increasing system size the analysis of molecular-dynamics simulation data becomes…

We classify the ground states and topological defects of a rotating two-component condensate when varying several parameters: the intracomponent coupling strengths, the intercomponent coupling strength and the particle numbers.No…

The exceptional electronic, optical and chemical properties of two-dimensional materials strongly depend on the 3D atomic structure and crystal defects. Using Re-doped MoS2 as a model, here we develop scanning atomic electron tomography…

We present a fingerprint-like method to analyze material defects after energetic particle irradiation by computing a rotation invariant descriptor vector for each atom of a given sample. For ordered solids this new method is easy to use,…

Point defects in self-assembled crystals, such as vacancies and interstitials, attract each other and form stable clusters. This leads to a phase separation between perfect crystalline structures and defect conglomerates at low…

Crystal defects crucially influence the properties of crystalline materials and have been extensively studied. Even for the simplest type of defect - the point defect - however, basic properties such as their diffusive behavior, and their…

Using a collective coordinate numerical optimization procedure, we construct ground-state configurations of interacting particle systems in various space dimensions so that the scattering of radiation exactly matches a prescribed pattern…

The complex arrangements of atoms near grain boundaries are difficult to understand theoretically. We propose a phenomenological (Ginzburg-Landau-like) description of crystalline phases based on symmetries and fairly general stability…

Topological defects (TDs) are crucial for understanding important physical properties of crystalline materials including mechanical failure, ion transport, and two-dimensional melting. This concept has not translated to disordered materials…

We present a phase-field model for simulating the solid-state dewetting of anisotropic crystalline films on non-planar substrates. This model exploits two order parameters to trace implicitly the crystal free surface and the substrate…

Material properties strongly depend on the nature and concentration of defects. Characterizing these features may require nano- to atomic-scale resolution to establish structure-property relationships. 4D-STEM, a technique where diffraction…