相关论文: High-Throughput $\textit{Ab Initio}$ Design of Ato…
Determining the atomic configuration of an interface is one of the most important issues in materials science research. Although theoretical simulations are effective tools, an exhaustive search is computationally prohibitive due to the…
We present a new algorithm to design lightweight cellular materials with required properties in a multi-physics context. In particular, we focus on a thermo-mechanical setting, by promoting the design of unit cells characterized both by an…
Van der Waals hosts intercalated with transition metal (TM) ions exhibit a range of magnetic properties strongly influenced by the structural order of the intercalants. However, predictive computational models for the intercalant ordering…
In this paper, a direct finite element method is proposed for solving interface problems on unfitted meshes. This new method treats the two interface conditions as an $H^{\frac12}(\Gamma)\times H^{-\frac12}(\Gamma)$ pair for the mutual…
Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…
Interfaces between demixed fluid phases of binary mixtures of hard platelets are investigated using density-functional theory. The corresponding excess free energy functional is calculated within a fundamental measure theory adapted to the…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
Interacting defect systems are ubiquitous in materials under realistic scenarios, yet gaining an atomic-level understanding of these systems from a computational perspective is challenging - it often demands substantial resources due to the…
We revisit the sharp-interface continuum thermodynamics of two-phase multicomponent fluid systems with interfacial mass. Since the published work is not fully consistent, we provide a rigorous derivation of the local balance equations and…
The increasing popularity of deep learning models has created new opportunities for developing AI-based recommender systems. Designing recommender systems using deep neural networks requires careful architecture design, and further…
Van der Waals heterostuctures, made from stacks of two-dimensional materials, exhibit unique light-matter interactions and are promising for novel optoelectronic devices. The performance of such devices is governed by near-field coupling…
The market quest for fast-charging, safe, long-lasting and performant batteries drives the exploration of new energy storage materials, but also promotes fundamental investigations of materials already widely used. Presently, revamped…
Durable interfacing of hard and soft materials is a major design challenge caused by the ensuing stress concentrations. In nature, soft-hard interfaces exhibit remarkable mechanical performance, with failures rarely happening at the…
Controlling the strain level in nanowire heterostructures is critical for obtaining coherent interfaces of high crystalline quality and for the setting of functional properties such as photon emission, carrier mobility or piezoelectricity.…
In this paper, we introduce an efficient, linear algebra-based method for optimizing supercell selection to determine Heisenberg exchange parameters from DFT calculations. A widely used approach for deriving these parameters involves…
Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical…
Surface defects in Laser Powder Bed Fusion (LPBF) pose significant risks to the structural integrity of additively manufactured components. This paper introduces TransMatch, a novel framework that merges transfer learning and…
We present a simple mathematical framework and API for parallel mesh and data distribution, load balancing, and overlap generation. It relies on viewing the mesh as a Hasse diagram, abstracting away information such as cell shape,…
The interface of complex oxide heterostructures sets the stage for various electronic and magnetic phenomena. Many of these collective effects originate from the precise structural arrangement at the interface that in turn governs local…
Performance optimization is the art of continuous seeking a harmonious mapping between the application domain and hardware. Recent years have witnessed a surge of deep learning (DL) applications in industry. Conventional wisdom for…