Related papers: A Novel Computational Thermodynamics Framework wit…
Solid solution is an important way to enhance the structural and functional performances of materials. In this work, we develop a structural modeling approach to solid solutions based on the similar atomic environment (SAE). We propose the…
This article presents a high order conservative flux optimization (CFO) finite element method for the elliptic diffusion equations. The numerical scheme is based on the classical Galerkin finite element method enhanced by a flux…
High-fidelity patient-specific modeling of cardiovascular flows and hemodynamics is challenging. Direct blood flow measurement inside the body with in-vivo measurement modalities such as 4D flow magnetic resonance imaging (4D flow MRI)…
This paper studies short-range order (SRO) in the semiconductor alloy (GaN)$_{1-x}$(ZnO)$_x$. Monte Carlo simulations performed on a density functional theory (DFT)-based cluster expansion model show that the heterovalent alloys exhibit…
Recent advancements in reinforcement learning (RL) have shown promise for optimizing virtual machine scheduling (VMS) in small-scale clusters. The utilization of RL to large-scale cloud computing scenarios remains notably constrained. This…
Phase diagrams exhibiting extended solid-solution and lens-like melting are often reproduced using ideal solutions, where ideal mixing considers a fully random configurational entropy of mixing. In the field of irreversible thermodynamics,…
Suitable reduced order models (ROMs) are computationally efficient tools in characterizing key dynamical and statistical features of nature. In this paper, a systematic multiscale stochastic ROM framework is developed for complex systems…
This study introduces a first step for constructing a hybrid reduced-order models (ROMs) for segregated fluid-structure interaction in an Arbitrary Lagrangian-Eulerian (ALE) approach at a high Reynolds number using the Finite Volume Method…
Covalent Organic Frameworks (COFs) are versatile two-dimensional (2D) materials for flexible electronics, catalysis, and sensing, owing to their tunable architectures and large surface areas. However, like most materials, COFs inevitably…
Accurate phase diagram prediction is crucial for understanding alloy thermodynamics and advancing materials design. While traditional CALPHAD methods are robust, they are resource-intensive and limited by experimentally assessed data. This…
Cryo-electron microscopy (cryo-EM) has emerged as a powerful technique for resolving the three-dimensional structures of macromolecules. A key challenge in cryo-EM is characterizing continuous heterogeneity, where molecules adopt a…
We develop a unified framework for the design and analysis of high-order nonconforming virtual element methods for nonlinear fourth-order reaction--diffusion problems in two dimensions, with emphasis on clamped, Navier, and…
Highly accurate simulations of complex phenomena governed by partial differential equations (PDEs) typically require intrusive methods and entail expensive computational costs, which might become prohibitive when approximating steady-state…
This paper proposes a novel higher-order multi-scale (HOMS) computational method, which is highly targeted for efficient, high-accuracy and low-computational-cost simulation of hygro-thermo-mechanical (H-T-M) coupling problems in…
An idealized high entropy oxide is characterized by perfect chemical disorder and perfect positional order. In this work, we investigate the extent to which short-range order (SRO) and local structural distortions impede that idealized…
Engineering alloys generally exhibit multi-phase microstructures. For simulating their microstructure evolution during solid-state phase transformation, CALPHAD-guided multi-phase-field models coupled with micro-mechanics have proven to be…
Establishing appropriate mathematical models for complex systems in natural phenomena not only helps deepen our understanding of nature but can also be used for state estimation and prediction. However, the extreme complexity of natural…
In lean premixed combustors, flame stabilization is an important operational concern that can affect efficiency, robustness and pollutant formation. The focus of this paper is on flame lift-off and re-attachment to the nozzle of a swirl…
Chemical short-range order (CSRO), a form of nanoscale special atom arrangement, has been found to significantly alter material properties such as dislocation motion and defect dynamics in various alloys. Here, we use Fe-Ni-Cr alloys to…
Recent developments in the percolation theory of passivation have shown that chemical short-range order (SRO) affects the aqueous passivation behavior of alloys. However, there has been no systematic exploration to quantify these SRO…