相关论文: Machine-learning interatomic potential for AlN for…

Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves structural searches of stable local minimum energy…

The advent of machine learning in materials science opens the way for exciting and ambitious simulations of large systems and long time scales with the accuracy of ab-initio calculations. Recently, several pre-trained universal machine…

The development of resilient and lightweight Aluminum alloys is central to advancing structural materials for energy-efficient engineering applications. To address this challenge, in this study, we explore the elastic properties of Al-Mg-Zr…

Observing non-classical nucleation pathways remains challenging in simulations of complex materials with technological interests. This is because it requires very accurate force fields that can capture the whole complexity of their…

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…

Machine learning is changing how we design and interpret experiments in materials science. In this work, we show how unsupervised learning, combined with ab initio modeling, improves our understanding of structural metastability in…

Atomistic simulations can provide useful insights into the physical properties of multi-principal-element alloys. However, classical potentials mostly fail to capture key quantum (electronic-structure) effects. We present a deep 3D…

First-principles atomistic simulations are essential for understanding complex material phenomena but are fundamentally limited by their computational cost. While Machine Learning Interatomic Potentials (MLIPs) have drastically improved…

Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…

In context of the universal presence of defects in additively manufactured (AM) metals, efficient computational tools are required to rapidly screen AM microstructures for mechanical integrity. To this end, a deep learning approach is used…

Machine-learned interatomic potentials enable realistic finite temperature calculations of complex materials properties with first-principles accuracy. It is not yet clear, however, how accurately they describe anharmonic properties, which…

Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…

We develop and compare four interatomic potentials for iron: a simple machine-learned embedded atom method (EAM) potential, a potential with machine-learned two- and three-body-dependent terms, a potential with machine-learned EAM and…

Machine learning interatomic potentials have revolutionized complex materials design by enabling rapid exploration of material configurational spaces via crystal structure prediction with ab initio accuracy. However, critical challenges…

Solidification control is crucial in manufacturing technologies, as it determines the microstructure and, consequently, the performance of the final product. Investigating the mechanisms occurring during the early stages of nucleation…

Finding new materials with previously unknown atomic structure or materials with optimal set of properties for a specific application greatly benefits from computational modeling. Recently, such screening has been dramatically accelerated…

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…

We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20, describes the properties of the bulk crystalline…

The dream of machine learning in materials science is for a model to learn the underlying physics of an atomic system, allowing it to move beyond interpolation of the training set to the prediction of properties that were not present in the…

Dielectric and antiferroelectric materials are particularly promising for high-power energy-storage applications. However, relatively low energy density greatly hinders their usage in storage technologies. Here, we report…