相关论文: An asynchronous parallel high-throughput model cal…
We develop an efficient and reliable adaptive finite element method (AFEM) for the nonlinear Poisson-Boltzmann equation (PBE). We first examine the regularization technique of Chen, Holst, and Xu; this technique made possible the first a…
Crystal structure prediction remains a major challenge in materials science, directly impacting the discovery and development of next-generation materials. We introduce TCSP 2.0, a substantial evolution of our template-based crystal…
High-fidelity Monte Carlo simulations and complex inverse problems, such as mapping smeared experimental observations to ground-truth states, are computationally intensive yet essential for robust data analysis. Conditional Flow Matching…
We propose a highly versatile computational framework for the simulation of cellular blood flow focusing on extreme performance without compromising accuracy or complexity. The tool couples the lattice Boltzmann solver Palabos for the…
This study investigates the impact of finite element selection on structural topology optimization using the SIMP (Solid Isotropic Material with Penalization) method. Specifically, it compares linear (P1) and quadratic (P2) triangular…
We present a multiscale simulation framework to compute the current vs. voltage (I-V ) characteristics of metal/oxide/metal structures building the core of conductive bridging random access memory (CBRAM) cells and to shed light on their…
Selecting an optimal set of exemplars is critical for good performance of in-context learning. However, prior exemplar search methods narrowly optimize for predictive accuracy, critically neglecting model calibration--a key determinant of…
Coarse-grained (CG) force field models are extensively utilised in material simulations due to their scalability. Traditionally, these models are parameterized using hybrid strategies that integrate top-down and bottom-up approaches;…
This paper reviews the current state-of-the-art in the simulation of the mechanical behavior of polycrystalline materials by means of computational homogenization. The key ingredients of this modelling strategy are presented in detail…
We present and distribute a parallel finite-element toolbox written in the free software FreeFem for computing the Bogoliubov-de Gennes (BdG) spectrum of stationary solutions to one- and two-component Gross-Pitaevskii (GP) equations, in two…
In this paper, a synergistic computational/experimental approach is presented for the rapid discovery and characterization of novel alloys within the compositionally complex (i.e., "medium/high entropy") refractory alloy space of…
This study presents a simplified FEM modeling approach suitable for large structures made of corrugated boards, such as customized packages, based on a homogenization method, which is combined with correction factors for internal…
This paper presents a new methodology for structural reliability analysis via stochastic finite element method (SFEM). A novel sample-based SFEM is firstly used to compute structural stochastic responses of all spatial points at the same…
This article focuses on the finite volume method (FVM) as an instrument tool to deal with the non-linear collisional-induced breakage equation (CBE) that arises in the particulate process. Notably, we consider the non-conservative…
Hybrid manufacturing (HM) technologies combine additive and subtractive manufacturing (AM/SM) capabilities, leveraging AM's strengths in fabricating complex geometries and SM's precision and quality to produce finished parts. We present a…
Numerical simulation of multiphase compositional flow in fractured porous media, when all the species can transfer between the phases, is a real challenge. Despite the broad applications in hydrocarbon reservoir engineering and hydrology, a…
The virtual element method (VEM) is a stabilized Galerkin method that is robust and accurate on general polygonal meshes. This feature makes it an appealing candidate for simulations involving meshes with embedded interfaces and evolving…
Typical areas of application of explicit dynamics are impact, crash test, and most importantly, wave propagation simulations. Due to the numerically highly demanding nature of these problems, efficient automatic mesh generators and…
Solving black-box optimization problems with Ising machines is increasingly common in materials science. However, their application to crystal structure prediction (CSP) is still ineffective due to symmetry agnostic encoding of atomic…
We address a three-dimensional model capable of describing coupled damage and plastic effects in solids at finite strains. Formulated within the variational setting of {\it generalized standard materials}, the constitutive model results…