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materials physics

GeneTech 知识引擎共收录 696 篇相关科研实体，横跨 18 个垂直领域。数据来自 OpenAlex、arXiv、Crossref、PubMed、Europe PMC 等公开学术源，全部可溯源到原文。

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代表性文献（按质量分排序，前 60 条）

• From Evaluation to Design: Using Potential Energy Surface Smoothness Metrics to Guide Machine Learning Interatomic Potential Architectures
  2026 · AI 驱动科学发现 · Machine Learning Interatomic Potentials (MLIPs) sometimes fail to reproduce the physical smoothness of the quantum potential energy surface (PES), leading to erroneous behavior in downstream simulations that standard ene…
• High Resolution Microscopy and Raman Spectroscopic Studies on the Freshest Mukundpura Meteorite, Rajasthan, India: Presence of Nanodiamond
  2026 · 地外矿物 · Carbonaceous Chondrites have special significance in the stellar evolution and in particular in the evolution of life on earth. The carbonaceous meteorite that fell in Mukundpura village, Jaipur, Rajasthan on 6th June 20…
• Hierarchical Multi-agent Large Language Model Reasoning for Autonomous Functional Materials Discovery
  2025 · AI Agent 生态 · Artificial intelligence is reshaping scientific exploration, but most methods automate procedural tasks without engaging in scientific reasoning, limiting autonomy in discovery. We introduce Materials Agents for Simulati…
• The Future of Artificial Intelligence and the Mathematical and Physical Sciences (AI+MPS)
  2025 · AI 驱动科学发现 · This community paper developed out of the NSF Workshop on the Future of Artificial Intelligence (AI) and the Mathematical and Physics Sciences (MPS), which was held in March 2025 with the goal of understanding how the MP…
• Hierarchical Multi-agent Large Language Model Reasoning for Autonomous Functional Materials Discovery
  2025 · AI 驱动科学发现 · Artificial intelligence is reshaping scientific exploration, but most methods automate procedural tasks without engaging in scientific reasoning, limiting autonomy in discovery. We introduce Materials Agents for Simulati…
• HTSC-2025: A Benchmark Dataset of Ambient-Pressure High-Temperature Superconductors for AI-Driven Critical Temperature Prediction
  2025 · 地外矿物 · The discovery of high-temperature superconducting materials holds great significance for human industry and daily life. In recent years, research on predicting superconducting transition temperatures using artificial int…
• Graphene-based magnetoelastic biosensor for COVID-19 serodiagnosis
  2025 · 生物计算 · This work presents an innovative magnetoelastic (ME) biosensor using graphene functionalized with the SARS-CoV-2 N protein for antibody detection via magnetoelastic resonance. Graphene was chosen for its biocompatibility…
• Coupled reaction and diffusion governing interface evolution in solid-state batteries
  2025 · 新能源 · Understanding and controlling the atomistic-level reactions governing the formation of the solid-electrolyte interphase (SEI) is crucial for the viability of next-generation solid state batteries. However, challenges per…
• Large positive magnetoconductance in carbon nanoscrolls
  2024 · 碳中和与 CCUS · We theoretically demonstrate that carbon nanoscrolls -- spirally wrapped graphene layers with open endpoints -- can be characterized by a large positive magnetoconductance. We show that when a carbon nanoscroll is subjec…
• Towards the superlubricity of polymer-steel interfaces with ionic liquids and carbon nanotubes
  2024 · 碳中和与 CCUS · Frictional losses are responsible for significant energy waste in many practical applications, and superlubricity with a coefficient of friction lower than 0.01 is the goal of tribologists. In this paper, metal-on-polyme…
• The evolution of AI from image interpretation toward scientific inference in nanoparticle electron microscopy
  2026 · AI 安全与对齐 · Artificial intelligence (AI) is transforming electron microscopy by enabling quantitative analysis of increasingly large and complex datasets for nanoparticle characterization. Recent advances in machine learning (ML) an…
• LLM-Driven Discovery of High-Entropy Catalysts via Retrieval-Augmented Generation
  2026 · AI 驱动科学发现 · CO2 reduction requires efficient catalysts, yet materials discovery remains bottlenecked by 10-20 year development cycles requiring deep domain expertise. This paper demonstrates how large language models can assist the …
• PUDA: An AI-Native Hardware Harness for Self-Driving Laboratories
  2026 · AI 驱动科学发现 · Physical Unified Device Architecture (PUDA) is an AI-native hardware harness for self-driving laboratories (SDLs). Rather than building a human-centered graphical user interface (GUI) orchestration layer, PUDA creates a …
• Agentic LLM Reasoning in a Self-Driving Laboratory for Air-Sensitive Lithium Halide Spinel Conductors
  2026 · AI 驱动科学发现 · Self-driving laboratories promise to accelerate materials discovery. Yet current automated solid-state synthesis platforms are limited to ambient conditions, thereby precluding their use for air-sensitive materials. Here…
• Interpretable self-driving sputter epitaxy: from black-box optimization to human-usable growth rules
  2026 · AI 驱动科学发现 · Self-driving laboratories have emerged as powerful tools for navigating high-dimensional process spaces, yet systems remain black-box optimizers that yield limited transferable process understanding. Here, we demonstrate…
• Physicochemical properties of lunar regolith simulant for in situ oxygen production
  2026 · 地外矿物 · Permanent lunar settlements will rely on in situ oxygen production from regolith for life support and propulsion. While oxygen is abundant in lunar materials, it is chemically bound within metal oxides whose extractabili…
• MinSurf: resolving the atomic-scale stability landscape of mineral surfaces
  2026 · 地外矿物 · Mineral surfaces govern interfacial reactivity in carbon mineralization, geo-energy storage, contaminant immobilization, heterogeneous catalysis and electrochemical interface engineering. Yet atomistic simulations often …
• Correlative Microstructural Analysis of a Weathered Nantan Meteorite Fragment
  2026 · 地外矿物 · The weathering of iron-rich phases within meteorites is a process that significantly alters the microstructure and chemical composition based on the environmental conditions at the location of landing and exposure time s…
• The Achilles tendon enthesis rebuilds its mineralization front on reloading but retains a nanoscale imprint of unloading
  2026 · 地外矿物 · The enthesis is a graded fibrocartilaginous interface that transfers load between tendon and bone, yet the nanoscale mechanisms stabilizing its mineralization front remain unclear. Here, we combine multimodal 2D/3D X-ray…
• Dolomite Mineral-Inspired Equilateral Triangular-Lattice Magnets for Quantum Magnetism
  2026 · 地外矿物 · Equilateral triangular lattice magnets provide a versatile materials platform for exploring exotic quantum spin phenomena, while their field-tunable magnetic entropy offers opportunities for low-temperature adiabatic dem…
• Hybrid DiffractGPT-Rietveld Refinement Framework for Automated X-ray Diffraction Analysis
  2026 · 地外矿物 · X-ray diffraction (XRD) is fundamental to structural materials characterization, yet transforming a raw powder pattern into a refined crystal structure still demands considerable domain expertise. We present AGAPI-XRD, a…
• Sustainable Materials Discovery in the Era of Artificial Intelligence
  2026 · 医疗人工智能 · Artificial intelligence (AI) has transformed materials discovery, enabling rapid exploration of chemical space through generative models and surrogate screening. Yet current generative AI models for materials discovery, …
• Research Paradigm of Materials Science Tetrahedra with Artificial Intelligence
  2026 · 医疗人工智能 · The classical material tetrahedron that represents the Structure-Property-Processing-Performance-Characterization relationship is the most important research paradigm in materials science so far. It has served as a proto…
• ZnO/ZnS heterostructures as hole reservoir to boost Ni foam energy storage performance
  2026 · 碳中和与 CCUS · Low-cost and environmentally friendly electrochemical energy storage systems are crucial to address the increasing global energy demand. Nanomaterials can play a pivotal role in catalysing charge storage and/or exchange,…
• Hydrogen-induced lattice cohesion weakening favors atomic displacement
  2026 · 新能源 · Atomic displacement -- the fundamental process underlying diverse deformation and damage phenomena in metals, from irradiation defect production to stress-driven dislocation motion -- is governed by interatomic cohesion …
• A generative machine learning model for designing metal hydrides applied to hydrogen storage
  2026 · 新能源 · Developing new metal hydrides is a critical step toward efficient hydrogen storage in carbon-neutral energy systems. However, existing materials databases, such as the Materials Project, contain a limited number of well-…
• Stress-triggered atomic explosion of trapped hydrogen initiates crack nucleation
  2026 · 新能源 · Hydrogen embrittlement (HE) has persisted for more than a century as one of the most intractable problems in materials science. The prevailing view1 that diffusive H governs embrittlement has fostered the widespread assu…
• Automating Nanoindentation: Optimizing Workflows for Precision and Accuracy
  2025 · 智慧农业 · Nanoindentation is vital for probing mechanical properties, yet traditional grid-based workflows are inefficient for targeting specific microstructural features. We present an automated nanoindentation framework that int…
• P-DRUM: Post-hoc Descriptor-based Residual Uncertainty Modeling for Machine Learning Potentials
  2025 · AI 驱动科学发现 · Ensemble method is considered the gold standard for uncertainty quantification (UQ) in machine learning interatomic potentials (MLIPs). However, their high computational cost can limit its practicality. Alternative techn…
• Universally Converging Representations of Matter Across Scientific Foundation Models
  2025 · AI 驱动科学发现 · Machine learning models of vastly different modalities and architectures are being trained to predict the behavior of molecules, materials, and proteins. However, it remains unclear whether they learn similar internal re…
• Semantic Embeddings of Chemical Elements for Enhanced Materials Inference and Discovery
  2025 · AI 驱动科学发现 · We present a framework for generating universal semantic embeddings of chemical elements to advance materials inference and discovery. This framework leverages ElementBERT, a domain-specific BERT-based natural language p…
• Hierarchical Deep Research with Local-Web RAG: Toward Automated System-Level Materials Discovery
  2025 · AI 驱动科学发现 · We present a long-horizon, hierarchical deep research (DR) agent designed for complex materials and device discovery problems that exceed the scope of existing Machine Learning (ML) surrogates and closed-source commercia…
• A self-driving lab for solution-processed electrochromic thin films
  2025 · AI 驱动科学发现 · Solution-processed electrochromic materials offer high potential for energy-efficient smart windows and displays. Their performance varies with material choice and processing conditions. Electrochromic thin film electrod…
• Additive Manufacturing of PEEK/Lunar Regolith Composites for Sustainable Lunar Manufacturing
  2025 · 地外矿物 · As humanity advances toward long-term lunar presence under NASA's Artemis program, the development of lunar-based manufacturing and construction (LBMC) capabilities has become increasingly critical. The high cost of tran…
• Dissolution kinetics of iron sulfide minerals in alkaline solutions
  2025 · 地外矿物 · Deleterious aggregate reactions induced by iron sulfide minerals, especially pyrrhotite and pyrite, have devastated concrete structures across many global regions. While these minerals have been extensively studied under…
• Innovations in Nanotechnology: A Comprehensive Review of Applications Beyond Space Exploration
  2025 · 地外矿物 · Nanotechnology has emerged as a transformative force across multiple industries, enhancing materials, improving instrumentation precision, and developing intelligent systems. This review explores various nanotechnology a…
• Data-Driven Insights into Rare Earth Mineralization: Machine Learning Applications Using Functional Material Synthesis Data
  2025 · 地外矿物 · Quantitative understanding of rare earth element (REE) mineralization mechanisms, crucial for improving industrial separation, remains limited. This study leverages 1239 hydrothermal synthesis datapoints from material sc…
• New avenues for characterizing individual mineralized collagen fibrils with transmission electron microscopy
  2025 · 地外矿物 · Bone serves as a remarkable example of nature's architectured material with its unique blend of strength and toughness, all at a lightweight design. Given the hierarchical nature of these materials, it is essential to un…
• Experimental electronic structure of the mineral superconductor covellite CuS
  2025 · 地外矿物 · Covellite (CuS) is the first known natural mineral superconductor. Despite its simple chemical formula, covellite exhibits a rich crystal structure at the origin of several remarkable properties. The ionic arrangement in…
• Design of Engineered Living Materials for Martian Construction
  2025 · 地外矿物 · As the next step in extraterrestrial exploration, many engineers and scientists around the country revealed their intense interest to enable multiplanetary human life, including colonizing Mars. This study proposes that …
• 2025 Quantum Diamond Workshop Findings Report
  2025 · 地外矿物 · This report synthesizes the outcomes of a two-day workshop held in Washington, D.C. in May, 2025 that convened researchers, industry representatives, and government stakeholders to examine the current state and future di…
• The Open DAC 2025 Dataset for Sorbent Discovery in Direct Air Capture
  2025 · 地外矿物 · Identifying useful sorbent materials for direct air capture (DAC) from humid air remains a challenge. We present the Open DAC 2025 (ODAC25) dataset, a significant expansion and improvement upon ODAC23 (Sriram et al., ACS…
• Material Synthesis 2025 (MatSyn25) Dataset for 2D Materials
  2025 · 地外矿物 · Two-dimensional (2D) materials have shown broad application prospects in fields such as energy, environment, and aerospace owing to their unique electrical, mechanical, thermal and other properties. With the development …
• Monitoring Nitric Oxide in Trigeminal Neuralgia Rats with a Cerium Single-Atom Nanozyme Electrochemical Biosensor
  2025 · 生物计算 · Trigeminal neuralgia (TN) is the most common neuropathic disorder; however, its pathogenesis remains unclear. A prevailing theory suggests that nitric oxide (NO) may induce nerve compression and irritation via vascular d…
• CrySPAI: A new Crystal Structure Prediction Software Based on Artificial Intelligence
  2025 · 医疗人工智能 · Crystal structure predictions based on the combination of first-principles calculations and machine learning have achieved significant success in materials science. However, most of these approaches are limited to predic…
• Scale-bridging dislocation plasticity in MgO at room temperature
  2025 · 脑科学 · Dislocations in ceramics have recently gained renewed research interest, in contrast to the traditional belief that ceramics are inherently brittle. Understanding dislocation mechanics in representative oxides is benefic…
• Potassium Decoration on Graphenyldiene Monolayer for Advanced Reversible Hydrogen Storage
  2025 · 碳中和与 CCUS · Potassium-decorated graphenyldiene (K@GPD) is investigated as a promising two-dimensional material for reversible hydrogen storage using first-principles density functional theory calculations. Potassium atoms bind stron…
• Sensitivity increase of 3D printed, self-sensing, carbon fibers structures with conductive filament matrix due to flexural loading
  2025 · 碳中和与 CCUS · The excellent structural and piezoresistive properties of continuous carbon fiber make it suitable for both structural and sensing applications. This work studies the use of 3D printed, continuous carbon fiber reinforced…
• OLi3-decorated Irida-graphene for High-capacity Hydrogen Storage: A First-principles Study
  2025 · 碳中和与 CCUS · Efficient hydrogen storage in solid-state materials is essential for next-generation energy systems, yet achieving a high gravimetric capacity with optimal adsorption characteristics remains a critical challenge. Althoug…
• Comprehensive Structural Characterization of Charged Polymers Involved in Moisture-Driven Direct Air Capture
  2025 · 碳中和与 CCUS · The rise in atmospheric carbon dioxide (CO2) levels has led to urgent calls for effective carbon capture methods, with direct air capture (DAC) emerging as a promising solution. This study focuses on the structural chara…
• Metastability and Ostwald Step Rule in the Crystallisation of Diamond and Graphite from Molten Carbon
  2025 · 碳中和与 CCUS · The crystallisation of carbon from the melt under extreme conditions is highly relevant to earth and planetary science, materials manufacturing, and nuclear fusion research. The thermodynamic conditions near the graphite…
• Hydrogen Storage Potential of Chromium-Functionalized Graphene: A First-Principles Investigation
  2025 · 碳中和与 CCUS · Sorbent materials, such as graphene-based systems coated with Cr, are being investigated as potential hydrogen storage materials. Graphene, a 2D material with a high surface-to-volume ratio, has been employed. A comparis…
• Torsional Behavior of Carbon-Doped Ferrous Nanowires: Atomic-Scale Insights from MD Simulations
  2025 · 碳中和与 CCUS · This study investigates the torsional mechanical properties of pristine iron (Fe) and carbon-doped iron (FeC) nanowires with [001] orientation through molecular dynamics simulations utilizing the Modified Embedded Atom M…
• Crystallographic control of hydrogen ingress in bcc-Iron: Insights from ab initio simulations
  2025 · 新能源 · Hydrogen uptake into body-centered cubic (bcc) iron as a root cause for subsequent hydrogen embrittlement, is initiated at the surface. In this paper, we quantify how readily H diffuses from the surface into the bulk. We…
• Novel A2CrH6 (A = Ca, Sr, Ba) hydrides explored by first-principles calculations for hydrogen storage applications
  2025 · 新能源 · A theoretical study of a number of properties of A2CrH6 (where A = Ba, Sr, and Ca) hydride perovskites with the Cambridge Serial Total Energy Package (CASTEP). These include structural, hydrogen storage, mechanical, phon…
• Advancements in Solid-State Sodium-Based Batteries: A Comprehensive Review
  2025 · 新能源 · This manuscript explores recent advancements in solid-state sodium-based battery technology, particularly focusing on electrochemical performance and the challenges associated with developing efficient solid electrolytes…
• Polymer-based solid-state electrolytes for lithium sulfur batteries
  2025 · 新能源 · Lithium-sulfur (Li-S) batteries offer substantial theoretical energy density gains over Li-ion bat-teries, a crucial factor for transportation electrification. In addition, sulfur is an earth-abundant, inexpensive materi…
• General expression for the energy and the equation of state for polycrystalline solids
  2025 · 新能源 · On the basis of the extended classical elasticity theory, we propose universal semi-empirical analytical expressions for the energy and the equation of state for poly-crystalline solids. The validation of the relations h…
• Grain Boundaries in Ceramic Solid-State Lithium Metal Batteries: A Review
  2025 · 新能源 · It is now widely accepted that grain boundaries play a critical role in the performance and reliability of solid-state batteries with lithium metal anodes. Understanding and controlling grain boundaries is essential for …
• Phase field simulation of dendrite growth in solid-state lithium batteries based on mechanical-thermo-electrochemical coupling
  2025 · 新能源 · Solid-state lithium batteries possess numerous advantages, such as high energy density, excellent cycle stability, superior mechanical strength, non-flammability, enhanced safety, and extended service life. These charact…

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