相关论文: Scale bridging materials physics: Active learning …

The free energy of a system is central to many material models. Although free energy data is not generally found directly, its derivatives can be observed or calculated. In this work, we present an Integrable Deep Neural Network (IDNN) that…

Accurate free energy representations are crucial for understanding phase dynamics in materials. We employ a scale-bridging approach to incorporate atomistic information into our free energy model by training a neural network on DFT-informed…

Molecular dynamics (MD) is a powerful and popular tool for understanding the dynamical evolution of materials at the nano and mesoscopic scales. There are various flavors of MD ranging from the high fidelity albeit computationally expensive…

Many important multi-component crystalline solids undergo mechanochemical spinodal decomposition: a phase transformation in which the compositional redistribution is coupled with structural changes of the crystal, resulting in dynamically…

Throughout computational science, there is a growing need to utilize the continual improvements in raw computational horsepower to achieve greater physical fidelity through scale-bridging over brute-force increases in the number of mesh…

We present a differentiable formalism for learning free energies that is capable of capturing arbitrarily complex model dependencies on coarse-grained coordinates and finite-temperature response to variation of general system parameters.…

A fundamental issue in multiscale materials modeling and design is the consideration of traction-separation behavior at the interface. By enriching the deep material network (DMN) with cohesive layers, the paper presents a novel data-driven…

The conversion of $\mathrm{CO_2}$ into useful products such as methanol is a key strategy for abating climate change and our dependence on fossil fuels. Developing new catalysts for this process is costly and time-consuming and can thus…

Free energies are fundamental quantities governing phase behavior and thermodynamic stability in polymer systems, yet their accurate computation often requires extensive simulations and post-processing techniques such as the Bennett…

When performing large-scale, high-performance computations of multi-physics applications, it is common to limit the complexity of physics sub-models comprising the simulation. For a hierarchical system of coal boiler simulations a…

In materials science, data are scarce and expensive to generate, whether computationally or experimentally. Therefore, it is crucial to identify how model performance scales with dataset size and model capacity to distinguish between data-…

Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…

We present a physically-motivated topology of a deep neural network that can efficiently infer extensive parameters (such as energy, entropy, or number of particles) of arbitrarily large systems, doing so with O(N) scaling. We use a form of…

We use direct numerical simulation (DNS) to investigate mass transfer between liquid steel and slag during a metallurgical secondary refinement process through two reduced-scale water experiments, which reproduce the dynamics seen in an…

We study a strongly interacting dense hard-sphere system confined between two parallel plates by event-driven molecular dynamics simulations to address the fundamental question of the nature of the 3D to 2D crossover. As the fluid becomes…

This paper extends the deep material network (DMN) proposed by Liu et al. (2019) to tackle general 3-dimensional (3D) problems with arbitrary material and geometric nonlinearities. It discovers a new way of describing multiscale…

We investigate phase separation including elastic coherency effects in the bulk and at surfaces and find a reduction of the solubility limit in the presence of free surfaces. This mechanism favours phase separation near free surfaces even…

The Deep Material Network (DMN) has emerged as a powerful framework for multiscale materials modeling, enabling efficient and accurate prediction of material behavior across different length scales. Unlike conventional data-driven…

Advances in manufacturing and characterization of complex molecular systems have created a need for new methods for design at molecular length scales. Emerging approaches are increasingly relying on the use of Artificial Intelligence (AI),…

We present a novel deep learning (DL) approach to produce highly accurate predictions of macroscopic physical properties of solid solution binary alloys and magnetic systems. The major idea is to make use of the correlations between…