Artificial Intelligence (AI) in materials science is driving significant advancements in the discovery of advanced materials for energy applications. The recent GNoME protocol identifies over 380,000 novel stable crystals. From this, we identify over 33,000 materials with potential as energy materials forming the Energy-GNoME database. Leveraging Machine Learning (ML) and Deep Learning (DL) tools, our protocol mitigates cross-domain data bias using feature spaces to identify potential candidates for thermoelectric materials, novel battery cathodes, and novel perovskites. Classifiers with both structural and compositional features identify domains of applicability, where we expect enhanced accuracy of the regressors. Such regressors are trained to predict key materials properties like, thermoelectric figure of merit (zT), band gap (Eg), and cathode voltage ($ΔV_c$). This method significantly narrows the pool of potential candidates, serving as an efficient guide for experimental and computational chemistry investigations and accelerating the discovery of materials suited for electricity generation, energy storage and conversion.
Developing high-performance materials is critical for diverse energy applications to increase efficiency, improve sustainability and reduce costs. Classical computational methods have enabled important breakthroughs in energy materials development, but they face scaling and time-complexity limitations, particularly for high-dimensional or strongly correlated material systems. Quantum computing (QC) promises to offer a paradigm shift by exploiting quantum bits with their superposition and entanglement to address challenging problems intractable for classical approaches. This perspective discusses the opportunities in leveraging QC to advance energy materials research and the challenges QC faces in solving complex and high-dimensional problems. We present cases on how QC, when combined with classical computing methods, can be used for the design and simulation of practical energy materials. We also outline the outlook for error-corrected, fault-tolerant QC capable of achieving predictive accuracy and quantum advantage for complex material systems.
Many environmental remediation and energy applications (conversion and storage) for sustainability need design and development of green novel materials. Discovery processes of such novel materials are time taking and cumbersome due to large number of possible combinations and permutations of materials structures. Often theoretical studies based on Density Functional Theory (DFT) and other theories, coupled with Simulations are conducted to narrow down sample space of candidate materials, before conducting laboratory-based synthesis and analytical process. With the emergence of artificial intelligence (AI), AI techniques are being tried in this process too to ease out simulation time and cost. However tremendous values of previously published research from various parts of the world are still left as labor-intensive manual effort and discretion of individual researcher and prone to human omissions. AIMS-EREA is our novel framework to blend best of breed of Material Science theory with power of Generative AI to give best impact and smooth and quickest discovery of material for sustainability. This also helps to eliminate the possibility of production of hazardous residues and bye-pro
Topological materials provide a platform that utilizes the geometric characteristics of structured materials to control the flow of waves, enabling unidirectional and protected transmission that is immune to defects or impurities. The topologically designed photonic materials can carry quantum states and electromagnetic energy, benefiting nanolasers or quantum photonic systems. This article reviews recent advances in the topological applications of photonic materials for radiative heat transfer, especially in the near field. When the separation distance between media is considerably smaller than the thermal wavelength, the heat transfer exhibits super-Planckian behavior that surpasses Planck's blackbody predictions. Near-field thermal radiation in subwavelength systems supporting surface modes has various applications, including nanoscale thermal management and energy conversion. Photonic materials and structures that support topological surface states show immense potential for enhancing or suppressing near-field thermal radiation. We present various topological effects, such as periodic and quasi-periodic nanoparticle arrays, Dirac and Weyl semimetal-based materials, structures w
In this paper, we introduce tensor involved peridynamics, a unified framework for simulating both isotropic and anisotropic materials. While traditional peridynamics models effectively simulate isotropic materials, they face challenges with anisotropic materials and are prone to instability caused by zero energy modes. Our novel model extend the linear bond based peridynamics framework by incorporating the elastic tensor into the micrmodulus function, thereby ensuring stability for anisotropic materials without the need for additional corrections. For isotropic materials. the model mantains compatibility with conventional bond based peridynamics, assuming Possion's rations of 1/4 in 3D and 1/3 in 2D.Numerical experiments confirm the model's stability and accuracy across various scenarios. Additionally, we introduce a damage model for isotropic materials. validating its performance in predicting crack propagation paths in a 2D plate. The results show superior alignment with experimental date compared to traditional model.
Understanding and predicting interface diffusion phenomena in materials is crucial for various industrial applications, including semiconductor manufacturing, battery technology, and catalysis. In this study, we propose a novel approach utilizing Graph Neural Networks (GNNs) to investigate and model material interface diffusion. We begin by collecting experimental and simulated data on diffusion coefficients, concentration gradients, and other relevant parameters from diverse material systems. The data are preprocessed, and key features influencing interface diffusion are extracted. Subsequently, we construct a GNN model tailored to the diffusion problem, with a graph representation capturing the atomic structure of materials. The model architecture includes multiple graph convolutional layers for feature aggregation and update, as well as optional graph attention layers to capture complex relationships between atoms. We train and validate the GNN model using the preprocessed data, achieving accurate predictions of diffusion coefficients, diffusion rates, concentration profiles, and potential diffusion pathways. Our approach offers insights into the underlying mechanisms of interfa
Over the past two decades, 2D materials have rapidly evolved into a diverse and expanding family of material platforms. Many members of this materials class have demonstrated their potential to deliver transformative impact on fundamental research and technological applications across different fields. In this roadmap, we provide an overview of the key aspects of 2D material research and development, spanning synthesis, properties and commercial applications. We specifically present roadmaps for high impact 2D materials, including graphene and its derivatives, transition metal dichalcogenides, MXenes as well as their heterostructures and moiré systems. The discussions are organized into thematic sections covering emerging research areas (e.g., twisted electronics, moiré nano-optoelectronics, polaritronics, quantum photonics, and neuromorphic computing), breakthrough applications in key technologies (e.g., 2D transistors, energy storage, electrocatalysis, filtration and separation, thermal management, flexible electronics, sensing, electromagnetic interference shielding, and composites) and other important topics (computational discovery of novel materials, commercialization and sta
The development of radiation-tolerant materials capable of maintaining structural, electrical, and thermal stability in extreme, radiation-rich environments remains a critical challenge in materials science. In this work, the effects of 60 MeV 35Cl ion irradiation on highly oriented pyrolytic graphite (HOPG) and multilayer reduced graphene oxide (ML-rGO) were investigated. The samples were exposed to fluences of 5.11 x 10^9 and 1.3 x 10^10 ions/cm^2 and characterized by X-ray diffraction (XRD), Raman spectroscopy, scanning electron microscopy (SEM), atomic force microscopy (AFM), and electrical transport measurements. The results show that the irradiation response is strongly influenced by the initial structural organization of the material. In HOPG, ion exposure leads to a progressive loss of crystalline order, evidenced by XRD peak broadening and an increase in the Raman ID/IG ratio, accompanied by a reduction in electrical transport performance. In contrast, ML-rGO exhibits distinct behavior at higher fluences, suggesting partial structural reorganization. The appearance of more defined graphitic features in XRD and Raman analyses, along with changes in surface morphology and el
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 processing model trained on 1.29 million abstracts of alloy-related scientific papers, to capture latent knowledge and contextual relationships specific to alloys. These semantic embeddings serve as robust elemental descriptors, consistently outperforming traditional empirical descriptors with significant improvements across multiple downstream tasks. These include predicting mechanical and transformation properties, classifying phase structures, and optimizing materials properties via Bayesian optimization. Applications to titanium alloys, high-entropy alloys, and shape memory alloys demonstrate up to 23% gains in prediction accuracy. Our results show that ElementBERT surpasses general-purpose BERT variants by encoding specialized alloy knowledge. By bridging contextual insights from scientific literature with quantitative inference, our framework accelerates the discovery and optimization of advanced materials, with potential applications extending beyond alloys to
Physical mechanisms unique to plasmonic materials, which can be exploited for the existing and emerging applications of plasmonics for renewable energy technologies, are reviewed. The hybrid nature of surface plasmon (SP) modes - propagating surface plasmon polaritons (SPPs) and localized surface plasmons (LSPs) - as collective photon-electron oscillations makes them attractive candidates for energy applications. High density of optical states in the vicinity of plasmonic structures enhances light absorption and emission, enables localized heating, and drives near-field heat exchange between hot and cold surfaces. SP modes channel the energy of absorbed photons directly to the free electrons, and the generated hot electrons can be utilized in thermoelectric, photovoltaic and photo-catalytic platforms. Advantages and disadvantages of using plasmonics over conventional technologies for solar energy and waste heat harvesting are discussed, and areas where plasmonics is expected to lead to performance improvements not achievable by other methods are identified.
Two-dimensional (2D) magnetism in atomically thin van der Waals (vdW) monolayers and heterostructures has attracted significant attention due to its promising potential for next-generation spintronic and quantum technologies. A key factor in stabilizing long-range magnetic order in these systems is magnetic anisotropy, which plays a crucial role in overcoming the limitations imposed by the Mermin-Wagner theorem. This review provides a comprehensive theoretical and experimental overview of the importance of magnetic anisotropy in enabling intrinsic 2D magnetism and shaping the electronic, magnetic, and topological properties of 2D vdW materials. We begin by summarizing the fundamental mechanisms that determine magnetic anisotropy, emphasizing the contributions from strong ligand spin-orbit coupling of ligand atoms and unquenched orbital magnetic moments. We then examine a range of material engineering approaches, including alloying, doping, electrostatic gating, strain, and pressure, that have been employed to effectively tune magnetic anisotropy in these materials. Finally, we discuss open challenges and promising future directions in this rapidly advancing field. By presenting a b
Owing to large industrial energy consumption, industrial production has brought a huge burden to the grid in terms of renewable energy access and power supply. Due to the coupling of multiple energy sources and the uncertainty of renewable energy and demand, centralized methods require large calculation and coordination overhead. Thus, this paper proposes a multi-energy management framework achieved by decentralized execution and centralized training for an industrial park. The energy management problem is formulated as a partially-observable Markov decision process, which is intractable by dynamic programming due to the lack of the prior knowledge of the underlying stochastic process. The objective is to minimize long-term energy costs while ensuring the demand of users. To solve this issue and improve the calculation speed, a novel multi-agent deep reinforcement learning algorithm is proposed, which contains the following key points: counterfactual baseline for facilitating contributing agents to learn better policies, soft actor-critic for improving robustness and exploring optimal solutions. A novel reward is designed by Lagrange multiplier method to ensure the capacity constra
With the emergence of energy communities, where a number of prosumers invest in shared generation and storage, the issue of fair allocation of benefits is increasingly important. The Shapley value has attracted increasing interest for redistribution in energy settings - however, computing it exactly is intractable beyond a few dozen prosumers. In this paper, we first conduct a systematic review of the literature on the use of Shapley value in energy-related applications, as well as efforts to compute or approximate it. Next, we formalise the main methods for approximating the Shapley value in community energy settings, and propose a new one, which we call the stratified expected value approximation. To compare the performance of these methods, we design a novel method for exact Shapley value computation, which can be applied to communities of up to several hundred agents by clustering the prosumers into a smaller number of demand profiles. We perform a large-scale experimental comparison of the proposed methods, for communities of up to 200 prosumers, using large-scale, publicly available data from two large-scale energy trials in the UK (UKERC Energy Data Centre, 2017, UK Power Ne
A community integrated energy system (CIES) is an important carrier of the energy internet and smart city in geographical and functional terms. Its emergence provides a new solution to the problems of energy utilization and environmental pollution. To coordinate the integrated demand response and uncertainty of renewable energy generation (RGs), a data-driven two-stage distributionally robust optimization (DRO) model is constructed. A comprehensive norm consisting of the 1-norm and infinity-norm is used as the uncertainty probability distribution information set, thereby avoiding complex probability density information. To address multiple uncertainties of RGs, a generative adversarial network based on the Wasserstein distance with gradient penalty is proposed to generate RG scenarios, which has wide applicability. To further tap the potential of the demand response, we take into account the ambiguity of human thermal comfort and the thermal inertia of buildings. Thus, an integrated demand response mechanism is developed that effectively promotes the consumption of renewable energy. The proposed method is simulated in an actual CIES in North China. In comparison with traditional st
Thermophotovoltaics (TPVs) have the potential to exhibit higher power conversion efficiencies than traditional photovoltaics (PVs), with a broad range of applicability from waste recovery systems to aerospace solutions. They operate by preferentially radiating above bandgap photons via a high temperature optical emitter, whose spectrum is tuned through choice of materials and geometry. For TPV to be practically implemented, the emitters must be designed with a simple optical structure while remaining thermally stable. Here, we demonstrate coating/substrate bilayer thin films as a solution to these design criteria. With the optical data of 53 high melting point materials, we simulate the bilayer emissivity as a function of coating thickness for each thermochemically stable emitter operating at 1,800 °C. Emitter-cell systems are characterized by the cell power density and TPV conversion efficiency, constituting a TPV performance metric space. For a given bilayer and bandgap these coating thickness parameterized figures of merit form a performance metric curve, with the best points defining a tradeoff zone. We screen the resulting performance metric curves, identifying trends based on
In this minireview article, we examine the inconsistent results of thermal parameters derived from various models in high-energy collisions. Through a comprehensive literature review and based on the average transverse momentum or the root-mean-square transverse momentum, we propose model-independent parameters to address these inconsistencies. The relevant parameters include: the initial temperature, the effective temperature, the kinetic freeze-out temperature, and the average transverse velocity. Our findings indicate that these four parameters are larger in central collisions, within central rapidity regions, at higher energies, and in larger collision systems. As collision energy increases, excitation functions for all four parameters rise rapidly (slowly) within ranges below (above) approximately 7.7 GeV. At higher energies (>39) GeV, fluctuations occur in trends for these excitation functions, with only slight changes observed in their growth rates. Additionally, this work reveals a mass-dependent multi-temperature scenario pertaining to both initial states and kinetic freeze-out processes.
Knowledge of the centre-of-mass energy at LEP2 is of primary importance to set the absolute energy scale for the measurement of the W-boson mass. The beam energy above 80 GeV is derived from continuous measurements of the magnetic bending field by 16 NMR probes situated in a number of the LEP dipoles. The relationship between the fields measured by the probes and the beam energy is calibrated against precise measurements of the average beam energy between 41 and 55 GeV made using the resonant depolarisation technique. The linearity of the relationship is tested by comparing the fields measured by the probes with the total bending field measured by a flux loop. This test results in the largest contribution to the systematic uncertainty. Several further corrections are applied to derive the the centre-of-mass energies at each interaction point. In addition the centre-of-mass energy spread is evaluated. The beam energy has been determined with a precision of 25 MeV for the data taken in 1997, corresponding to a relative precision of 2.7x10^{-4}. This is small in comparison to the present uncertainty on the W mass measurement at LEP. However, the ultimate statistical precision on the W
Berry curvature physics and quantum geometric effects have been instrumental in advancing topological condensed matter physics in recent decades. Although Landau level-based flat bands and conventional 3D solids have been pivotal in exploring rich topological phenomena, they are constrained by their limited ability to undergo dynamic tuning. In stark contrast, moiré systems have risen as a versatile platform for engineering bands and manipulating the distribution of Berry curvature in momentum space. These moiré systems not only harbor tunable topological bands, modifiable through a plethora of parameters, but also provide unprecedented access to large length scales and low energy scales. Furthermore, they offer unique opportunities stemming from the symmetry-breaking mechanisms and electron correlations associated with the underlying flat bands that are beyond the reach of conventional crystalline solids. A diverse array of tools, encompassing quantum electron transport in both linear and non-linear response regimes and optical excitation techniques, provide direct avenues for investigating Berry physics. This review navigates the evolving landscape of tunable moiré materials, hig
After reviewing the sound speeds in various forms and conditions of matter, we investigate the sound speed of hadronic matter that has decoupled from the hot and dense system formed during high-energy collisions. We comprehensively consider factors such as energy loss of the incident beam, rapidity shift of leading nucleons, and the Landau hydrodynamic model for hadron production. The sound speed is related to the width or standard deviation of the Gaussian rapidity distribution of hadrons. The extracted square speed of sound lies within a range from 0 to 1/3 in most cases. For scenarios exceeding this limit, we also provide an explanation.
One of the main goals and challenges of materials discovery is to find the best candidates for each interest property or application. Machine learning rises in this context to efficiently optimize this search, exploring the immense materials space, consisting of simultaneously the atomic, compositional, and structural spaces. Topological insulators, presenting symmetry-protected metallic edge states, are a promising class of materials for different applications. However, further, development is limited by the scarcity of viable candidates. Here we present and discuss machine learning-accelerated strategies for searching the materials space for two-dimensional topological materials. We show the importance of detailed investigations of each machine learning component, leading to different results. Using recently created databases containing thousands of ab initio calculations of 2D materials, we train machine learning models capable of determining the electronic topology of materials, with an accuracy of over 90%. We can then generate and screen thousands of novel materials, efficiently predicting their topological character without the need for a priori structural knowledge. We disc