相关论文: A transferable machine-learning framework linking …
Understanding and accurately predicting hydrogen diffusion in materials is challenging due to the complex interactions between hydrogen defects and the crystal lattice. These interactions span large length and time scales, making them…
This paper develops a general data-driven approach to stochastic elastoplastic modelling that leverages atomistic simulation data directly rather than by fitting parameters. The approach is developed in the context of metallic glasses,…
Intrinsically low lattice thermal conductivity ($\kappa_l$) is a desired requirement in many crystalline solids such as thermal barrier coatings and thermoelectrics. Here, we design an advanced machine-learning (ML) model based on crystal…
Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal structures. Previous networks trained on two million materials…
Machine learning has significantly advanced the understanding and application of structural materials, with an increasing emphasis on integrating existing data and quantifying uncertainties in predictive modeling. This study presents a…
Resorbable magnesium (Mg) alloys are promising candidates for temporary medical devices due to their biodegradability and favorable mechanical properties. To accelerate the design of diluted Mg alloys for implants, we developed a…
Predicting the failure and plasticity of solids remains a longstanding challenge, with broad implications for materials design and functional reliability. Disordered solids like metallic glasses can fail either abruptly or gradually without…
We use a random forest model to predict the critical cooling rate (RC) for glass formation of various alloys from features of their constituent elements. The random forest model was trained on a database that integrates multiple sources of…
Crystal graph neural networks are widely applicable in modeling experimentally synthesized compounds and hypothetical materials with unknown synthesizability. In contrast, structure-agnostic predictive algorithms allow exploring previously…
Surface wettability, governed by both topography and chemistry, plays a critical role in applications such as heat transfer, lubrication, microfluidics, and surface coatings. In this study, we present a machine learning (ML) framework…
We have implemented a complex network description for metallic glasses, able to predict the elasto-plastic regime, the location of shear bands and the statistics that controls the plastic events that originate in the material due to a…
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…
To leverage advancements in machine learning for metallic materials design and property prediction, it is crucial to develop a data-reduced representation of metal microstructures that surpasses the limitations of current physics-based…
The complexity of glasses makes it challenging to explain their dynamics. Machine Learning (ML) has emerged as a promising pathway for understanding glassy dynamics by linking their structural features to rearrangement dynamics. Support…
We present a physically motivated strategy for the construction of training sets for transferable machine learning interatomic potentials. It is based on a systematic exploration of all possible space groups in random crystal structures,…
Metallic glasses deform elastically under stress. However, the atomic-level origin of elastic properties of metallic glasses remain unclear. In this paper using {\em ab initio} molecular dynamics simulations of the Cu$_{50}$Zr$_{50}$…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…
In the quest to understand how structure and dynamics are connected in glasses, a number of machine learning based methods have been developed that predict dynamics in supercooled liquids. These methods include both increasingly complex…
Materials properties depend strongly on chemical composition, i.e., the relative amounts of each chemical element. Changes in composition lead to entirely different chemical arrangements, which vary in complexity from perfectly ordered…
Modeling inorganic glasses requires an accurate representation of interatomic interactions, large system sizes to allow for intermediate-range structural order, and slow quenching rates to eliminate kinetically trapped structural motifs.…