相关论文: Machine learning driven search of hydrogen storage…

Materials design has traditionally evolved through trial-error approaches, mainly due to the non-local relationship between microstructures and properties such as strength and toughness. We propose 'alloy informatics' as a machine learning…

Alloys present the great potential in catalysis because of their adjustable compositions, structures and element distributions, which unfortunately also limit the fast screening of the potential alloy catalysts. Machine learning methods are…

We introduce an interpretable deep learning framework that predicts the cohesive energy of transition-metal alloys (TMAs) by embedding cohesion theory within graph neural networks (GNNs). Beyond accurate prediction of cohesive energy, a key…

Deep learning models are widely used for the data-driven design of materials based on atomic force microscopy (AFM) and other scanning probe microscopy. These tools enhance efficiency in inverse design and characterization of materials.…

We study the hydrogen storage properties of planar boron sheets and compare them to those of graphene. The binding of molecular hydrogen to the boron sheet (0.05 eV) is stronger than that to graphene. We find that dispersion of alkali metal…

Developing high-entropy ceramics (HECs) with ultra-high melting points (Tm) is crucial for their applications in ultra-high-temperature environments. However, related research has seldom been reported. Here, taking high-entropy diborides…

The rapid adoption of machine learning (ML) in domain sciences necessitates best practices and standardized benchmarking for performance evaluation. We present Matbench Discovery, an evaluation framework for ML energy models, applied as…

Atomistic structures of materials offer valuable insights into their functionality. Determining these structures remains a fundamental challenge in materials science, especially for systems with defects. While both experimental and…

The landscape of condensed matter physics is facing an unprecedented data surge driven by high-throughput ab initio workflows and rapidly expanding experimental datasets. Traditional first-principles methods such as Density Functional…

Magnet errors in storage rings significantly degrade beam performance, impacting the brightness and stability of the light source. Therefore, beam-based correction is crucial for the safe operation of machines and the stability of radiated…

Progress in the application of machine learning techniques to the prediction of solid-state and molecular materials properties has been greatly facilitated by the development state-of-the-art feature representations and novel deep learning…

Transition metal chromophores with earth-abundant transition metals are an important design target for their applications in lighting and non-toxic bioimaging, but their design is challenged by the scarcity of complexes that simultaneously…

Machine learning (ML) provides access to fast and accurate quantum chemistry (QC) calculations for various properties of interest such as excitation energies. It is often the case that high accuracy in prediction using an ML model, demands…

Accelerated design of novel hard coating materials requires state-of-the-art computational tools, which include data-driven techniques, building databases, and training machine learning models against the databases. In this work, we present…

Metal-insulator transition (MIT) materials are a useful platform for emerging microelectronic, optoelectronic, and neuromorphic devices, but their discovery is hindered by the high computational cost of electronic structure modeling, the…

We consider the problem of hydrogen storage integration in microgrids to improve the electricity supply resilience. Nonlinear effects from electrochemical models of electrolyzers and fuel cells for hydrogen storage are considered, making…

Using first-principles calculations based on density functional theory, we have studied the mechanical, electronic, and magnetic properties of Heusler alloys, namely, Ni$_{2}BC$ and Co$_{2}BC$ ($B$ = Sc, Ti, V, Cr and Mn as well as Y, Zr,…

Tailoring and improving material properties by alloying is a long-known and used concept. Recent research has demonstrated the potential of ab initio calculations in understanding the material properties at the nanoscale. Here we present a…

High-entropy alloys are solid solutions of multiple principal elements, capable of reaching composition and feature regimes inaccessible for dilute materials. Discovering those with valuable properties, however, relies on serendipity, as…

Polaron defects are ubiquitous in materials and play an important role in many processes involving carrier mobility, charge transfer and surface reactivity. Determining the spatial distribution of small polarons is essential to understand…