相关论文: Element selection for functional materials discove…

Machine learning has become a crucial tool for predicting the properties of crystalline materials. However, existing methods primarily represent material information by constructing multi-edge graphs of crystal structures, often overlooking…

Phase diagrams are an invaluable tool for material synthesis and provide information on the phases of the material at any given thermodynamic condition. Conventional phase diagram generation involves experimentation to provide an initial…

The machine learning based approaches efficiently solve the goal of searching the best materials candidate for the targeted properties. The search for topological materials using traditional first-principles and symmetry-based methods often…

Machine learning has revolutionized many fields, including materials science. However, predicting properties of crystalline materials using machine learning faces challenges in input encoding, output versatility, and interpretability. We…

A very active area of materials research is to devise methods that use machine learning to automatically extract predictive models from existing materials data. While prior examples have demonstrated successful models for some applications,…

The discovery and optimization of phase-change and shape memory alloys remain a tedious and expensive process. Here a simple computational method is proposed to determine the ideal phase-change material for a given alloy composed of three…

Material selection plays a pivotal role in many industries, from manufacturing to construction. Material selection is usually carried out after several cycles of conceptual design, during which designers iteratively refine the design…

Materials characterization and property measurements are a cornerstone of material science, providing feedback from synthesis to applications. Traditionally, a single sample is used to derive information on a single point in composition…

Accurate property data for chemical elements is crucial for materials design and manufacturing, but many of them are difficult to measure directly due to equipment constraints. While traditional methods use the properties of other elements…

Traditional materials discovery approaches - relying primarily on laborious experiments - have controlled the pace of technology. Instead, computational approaches offer an accelerated path: high-throughput exploration and characterization…

Machine learning (ML) has seen promising developments in materials science, yet its efficacy largely depends on detailed crystal structural data, which are often complex and hard to obtain, limiting their applicability in real-world…

In the present work, the evolution of damage in periodic composite materials is investigated through a novel finite element-based multiscale computational approach. The methodology is developed by means of the original combination of…

Knowledge of phase diagrams is essential for material design as it helps in understanding microstructure evolution during processing. The determination of phase diagrams is thus one of the central tasks in materials science. When exploring…

The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…

Metal-organic frameworks (MOFs) are an incredibly diverse group of highly porous hybrid materials, which are interesting for a wide range of possible applications. For a reliable description of many of their properties accurate…

This paper presents an extension of the discrete element method using a phase-field formulation to incorporate grain shape and its evolution. The introduction of a phase variable enables an effective representation of grain geometry and…

We propose a computational framework, Hetero-EUCLID, for segmentation and parameter identification to characterize the full hyperelastic behavior of all constituents of a heterogeneous material. In this work, we leverage the Bayesian-EUCLID…

Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…

Machine Learning (ML) plays an increasingly important role in the discovery and design of new materials. In this paper, we demonstrate the potential of ML for materials research using hard-magnetic phases as an illustrative case. We build…

We report an interpretation method for deep learning models that allows us to handle high-dimensional spectral data in materials science. The proposed method uses feature extraction and clustering analysis to categorize materials into…