相关论文: Capturing Nucleation at 4D Atomic Resolution
Accurate determination of three-dimensional (3D) atomic structures is crucial for understanding and controlling the properties of nanomaterials. Atomic electron tomography (AET) offers non-destructive atomic imaging with picometer-level…
Nucleation processes are at the heart of a large number of phenomena, from cloud formation to protein crystallization. A recently emerging area where nucleation is highly relevant is the initiation of filamentous protein self-assembly, a…
Atom probe tomography (APT) provides the three-dimensional composition of materials at near-atomic length scales, achieving detection limits in the range of tens of atomic parts-per-million regardless of element type. APT requires the…
A novel machine learning approach is used to provide further insight into atomic nuclei and to detect orderly patterns amidst a vast data of large-scale calculations. The method utilizes a neural network that is trained on ab initio results…
Nuclei classification provides valuable information for histopathology image analysis. However, the large variations in the appearance of different nuclei types cause difficulties in identifying nuclei. Most neural network based methods are…
An analytical model for the evolution of the boundary of the new phase in transformations ruled by nucleation and growth is presented. Both homogeneous and heterogeneous nucleation have been considered: The former includes transformations…
First order phase transitions in general proceed via nucleation of bubbles. A theoretical basis for the calculation of the nucleation rate is given by the homogeneous nucleation theory of Langer and its field theoretical version of Callan…
One possible way in which phase transitions in the early universe may have ocurred is via nucleation of bubbles of the new phase (true vacuum) in the old phase (false vacuum). The technique most widely used to compute the probability of…
Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the…
The solid diffusive phase transformation involving the nucleation and growth of one nucleus is universal and frequently employed but has not yet been fully understood at the atomic level. Here, our first-principles calculations reveal a…
Several topics concerning nuclear structure and electromagnetic interactions of heavy nuclei are reviewed. These comprehend the deformed single-particle shell model, nuclear collective motion, symmetry breaking and approximate symmetry…
The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing an important role in areas such as climate change and the production of drugs. As the early stages of nucleation involve exceedingly small time and…
Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their…
Structural changes induced by chemical reactions critically determine the catalytic performance and mechanism. However, precise tracking of the three-dimensional (3D) atomic structural evolution of individual bimetallic nanocatalysts…
Homogeneous nucleation process of polyethylene (PE) is studied with full-atom molecular dynamic simulation. To account the complex shape with low symmetry and the peculiar intra-chain conformational order of polymer, we introduce a shape…
High-entropy alloys (HEAs) balance mixing entropy and intermetallic phase formation enthalpy, creating a vast compositional space for structural and functional materials (1-6). They exhibit exceptional strength-ductility trade-offs in…
With the rise of service-oriented computing, applications are more and more based on coordination of autonomous services. Envisioned over largely distributed and highly dynamic platforms, expressing this coordination calls for alternative…
Coarse-graining is a powerful tool for extending the reach of dynamic models of proteins and other biological macromolecules. Topological coarse-graining, in which biomolecules or sets thereof are represented via graph structures, is a…
Quantitative analysis of microstructural features on the nanoscale, including precipitates, local chemical orderings (LCOs) or structural defects (e.g. stacking faults) plays a pivotal role in understanding the mechanical and physical…
We study homogeneous nucleation from a deeply quenched metastable liquid to a spatially modulated phase. We find, for a general class of density functional theories, that the universally favored nucleating droplet in dimensions $d \geq 3$…