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Yuyan Shao

Publications and source records attributed to Yuyan Shao.

2 recordsLinked to original sources

An adaptive phase field framework for large-scale interface evolution problems using a strong-form gradient smoothing approach

Multiscale problems with evolving interfaces are ubiquitous in science and engineering. Phase-field models are a powerful tool for simulating interface-dominated phenomena in computational mechanics and materials modeling, but their application to large-scale problems is often constrained by the high computational cost of resolving thin diffuse interfaces over the entire domain. This paper presents an efficient strong-form phase-field solver that couples the Gradient Smoothing Method (GSM) with a hierarchical adaptive and moving structured mesh, enabling automatic localization of resolution within a narrow interfacial region while retaining coarse discretization in bulk domains. A layered refinement design is introduced to preserve locally uniform resolution across the interface, allowing the GSM discretization to maintain overall second-order accuracy despite strong mesh non-uniformity away from the interface. Although GSM incurs a higher per-degree-of-freedom cost than standard finite-difference schemes, the adaptive framework substantially reduces the total number of degrees of freedom, resulting in near-linear computational scaling compared with the quadratic scaling of uniform-grid approaches. Numerical examples based on the Allen-Cahn and Cahn-Hilliard equations demonstrate that the proposed adaptive GSM solver delivers desired accuracy for interface evolution while attaining more favorable computational complexity, O(N), than existing weak-form and strong-form solvers, becoming significantly more efficient for large-scale problems with thin interfaces or a small interfacial area fraction relative to the whole domain.

math.NA

Deep-learning-based prediction of nanoparticle phase transitions during in situ transmission electron microscopy

We develop the machine learning capability to predict a time sequence of in-situ transmission electron microscopy (TEM) video frames based on the combined long-short-term-memory (LSTM) algorithm and the features de-entanglement method. We train deep learning models to predict a sequence of future video frames based on the input of a sequence of previous frames. This unique capability provides insight into size dependent structural changes in Au nanoparticles under dynamic reaction condition using in-situ environmental TEM data, informing models of morphological evolution and catalytic properties. The model performance and achieved accuracy of predictions are desirable based on, for scientific data characteristic, based on limited size of training data sets. The model convergence and values for the loss function mean square error show dependence on the training strategy, and structural similarity measure between predicted structure images and ground truth reaches the value of about 0.7. This computed structural similarity is smaller than values obtained when the deep learning architecture is trained using much larger benchmark data sets, it is sufficient to show the structural transition of Au nanoparticles. While performance parameters of our model applied to scientific data fall short of those achieved for the non-scientific big data sets, we demonstrate model ability to predict the evolution, even including the particle structural phase transformation, of Au nano particles as catalyst for CO oxidation under the chemical reaction conditions. Using this approach, it may be possible to anticipate the next steps of a chemical reaction for emerging automated experimentation platforms.

cond-mat.mtrl-sci