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Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence

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npj Computational materials 2023年第1期9卷 1204-1215页

作者： Thomas A.R.Purcel matthias Scheffler luca m.ghiringhelli Christian Carbogno The NOmAD Laboratory at Fritz-Haber-Institut der max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin Faradayweg 4-6D-14195 BerlinGermany Physics Department and IRIS Adlershof Humboldt Universität zu Berlin BerlinGermany

Reliable artificial-intelligence models have the potential to accelerate the discovery of materials with optimal properties for various applications,including superconductivity,catalysis,and *** in this field are often hindered by the scarcity and quality of available data and the significant effort required to acquire new *** such applications,reliable surrogate models that help guide materials space exploration using easily accessible materials properties are urgently ***,we present a general,data-driven framework that provides quantitative predictions as well as qualitative rules for steering data creation for all datasets via a combination of symbolic regression and sensitivity *** demonstrate the power of the framework by generating an accurate analytic model for the lattice thermal conductivity using only 75 experimentally measured *** extracting the most influential material properties from this model,we are then able to hierarchically screen 732 materials and find 80 ultra-insulating materials.

关键词： artificial thermal properties

Automatic identification of crystal structures and interfaces via artificial-intelligence-based electron microscopy

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npj Computational materials 2023年第1期9卷 489-499页

作者： Andreas Leitherer Byung Chul Yeo Christian H.Liebscher luca m.ghiringhelli The NOmAD Laboratory at the Fritz-Haber-Institut of the max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin BerlinGermany Department of Energy Resources Engineering Pukyong National UniversityBusan 48513Republic of Korea max-Planck-Institut für Eisenforschung 40237 DüsseldorfGermany Physics Department and IRIS Adlershof Humboldt-Universität zu BerlinBerlinGermany Present address:Department of materials Science and Engineering Friedrich-Alexander Universität Erlangen-NürnbergErlangenGermany

Characterizing crystal structures and interfaces down to the atomic level is an important step for designing advanced *** electron microscopy routinely achieves atomic resolution and is capable to resolve complex arrangements of atoms with picometer ***,we present AI-STEm,an automatic,artificial-intelligence based method,for accurately identifying key characteristics from atomic-resolution scanning transmission electron microscopy(STEm)images of polycrystalline *** method is based on a Bayesian convolutional neural network(BNN)that is trained only on simulated ***-STEm automatically and accurately identifies crystal structure,lattice orientation,and location of interface regions in synthetic and experimental *** model is trained on cubic and hexagonal crystal structures,yielding classifications and uncertainty estimates,while no explicit information on structural patterns at the interfaces is included during *** work combines principles from probabilistic modeling,deep learning,and information theory,enabling automatic analysis of experimental,atomic-resolution images.

关键词： materials crystal estimates

Finding predictive models for singlet fission by machine learning

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npj Computational materials 2022年第1期8卷 669-678页

作者： Xingyu Liu Xiaopeng Wang Siyu Gao Vincent Chang Rithwik Tom maituo Yu luca m.ghiringhelli Noa marom Department of materials Science and Engineering Carnegie Mellon UniversityPittsburghPA15213USA Qingdao Institute for Theoretical and Computational Sciences Shandong UniversityQingdaoShandong266237People’s Republic of China Department of Physics Carnegie Mellon UniversityPittsburghPA15213USA NOmAD Laboratory at the Fritz Haber Institute of the max Planck Society and Humboldt University BerlinGermany Department of Chemistry Carnegie Mellon UniversityPittsburghPA15213USA

Singlet fission(SF),the conversion of one singlet exciton into two triplet excitons,could significantly enhance solar cell *** crystals that undergo SF are *** exploration may accelerate the discovery of SF ***,many-body perturbation theory(mBPT)calculations of the excitonic properties of molecular crystals are impractical for large-scale materials *** use the sure-independence-screening-and-sparsifying-operator(SISSO)machine-learning algorithm to generate computationally efficient models that can predict the mBPT thermodynamic driving force for SF for a dataset of 101 polycyclic aromatic hydrocarbons(PAH101).SISSO generates models by iteratively combining physical primary *** best models are selected by linear regression with *** SISSO models successfully predict the SF driving force with errors below 0.2 *** on the cost,accuracy,and classification performance of SISSO models,we propose a hierarchical materials screening *** potential SF candidates are found in the PAH101 set.

关键词： materials singlet independence

Towards efficient data exchange and sharing for big-data driven materials science:metadata and data formats

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npj Computational materials 2017年第1期3卷 70-78页

作者： luca m.ghiringhelli Christian Carbogno Sergey Levchenko Fawzi mohamed Georg Huhs martin Luders micael Oliveira matthias Scheffler Fritz Haber Institute of the max Planck Society BerlinGermany Barcelona Supercomputing Center BarcelonaSpain Humboldt-Universitat zu Berlin BerlinGermany Daresbury Laboratory WarringtonUK University of Liege LiegeBelgium max Planck Institute for the Structure and Dynamics of matter HamburgGermany Department of Chemistry and Biochemistry and materials Department University of California-Santa BarbaraSanta BarbaraCA 93106-5050USA

With big-data driven materials research,the new paradigm of materials science,sharing and wide accessibility of data are becoming crucial ***,a prerequisite for data exchange and big-data analytics is standardization,which means using consistent and unique conventions for,e.g.,units,zero base lines,and file *** are two main strategies to achieve this *** accepts the heterogeneous nature of the community,which comprises scientists from physics,chemistry,bio-physics,and materials science,by complying with the diverse ecosystem of computer codes and thus develops“converters”for the input and output files of all important *** converters then translate the data of each code into a standardized,codeindependent *** other strategy is to provide standardized open libraries that code developers can adopt for shaping their inputs,outputs,and restart files,directly into the same code-independent *** this perspective paper,we present both strategies and argue that they can and should be regarded as complementary,if not even *** represented appropriate format and conventions were agreed upon by two teams,the Electronic Structure Library(ESL)of the European Center for Atomic and molecular Computations(CECAm)and the NOvel mAterials Discovery(NOmAD)Laboratory,a European Centre of Excellence(CoE).A key element of this work is the definition of hierarchical metadata describing state-of-the-art electronic-structure calculations.

关键词： metadata exchange translate

Crowd-sourcing materials-science challenges with the NOmAD 2018 Kaggle competition

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npj Computational materials 2019年第1期5卷 150-160页

作者： Christopher Sutton luca m.ghiringhelli Takenori Yamamoto Yury Lysogorskiy Lars Blumenthal Thomas Hammerschmidt Jacek R.Golebiowski Xiangyue Liu Angelo Ziletti matthias Scheffler Fritz Haber Institute of the max Planck Society BerlinGermany Research Institute for mathematical and Computational Sciences(RImCS) YokohamaJapan ICAmS Ruhr-Universität BochumBochumGermany EPSRC Centre for Doctoral Training on Theory and Simulation of materials Department of PhysicsImperial College LondonLondonUK Thomas Young Centre for Theory and Simulation of materials Department of MaterialsImperial College LondonLondonUK

A public data-analytics competition was organized by the Novel materials Discovery(NOmAD)Centre of Excellence and hosted by the online platform Kaggle by using a dataset of 3,000(Al_(x)GayIn_(1-x-y))_(2)O_(3) *** aim was to identify the best machinelearning(mL)model for the prediction of two key physical properties that are relevant for optoelectronic applications:the electronic bandgap energy and the crystalline formation ***,we present a summary of the top-three ranked mL *** first-place solution was based on a crystal-graph representation that is novel for the mL of properties of *** second-place model combined many candidate descriptors from a set of compositional,atomic-environment-based,and average structural properties with the light gradient-boosting machine regression *** third-place model employed the smooth overlap of atomic position representation with a neural *** Pearson correlation among the prediction errors of nine mL models(obtained by combining the top-three ranked representations with all three employed regression models)was examined by using the Pearson correlation to gain insight into whether the representation or the regression model determines the overall model *** relatively decorrelated models(based on the Pearson correlation)leads to an even higher prediction accuracy.

关键词： energy prediction overlap

Numerical quality control for DFT-based materials databases

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npj Computational materials 2022年第1期8卷 661-668页

作者： Christian Carbogno Kristian Sommer Thygesen Björn Bieniek Claudia Draxl luca m.ghiringhelli Andris Gulans Oliver T.Hofmann Karsten W.Jacobsen Sven Lubeck Jens Jørgen mortensen mikkel Strange Elisabeth Wruss matthias Scheffler Fritz-Haber-Institut der max-Planck-Gesellschaft Faradayweg 4-614195BerlinGermany Center for Atomic-scale materials Design(CAmD) Department of PhysicsTechnical University of DenmarkFysikvej 12800Kongens LyngbyDenmark Physics Department and IRIS Adlershof Humboldt-Universität zu BerlinZum Großen Windkanal 612489BerlinGermany Institute of Solid State Physics Graz University of TechnologyNAWI GrazPetergasse 168010GrazAustria

Electronic-structure theory is a strong pillar of materials *** different computer codes that employ different approaches are used by the community to solve various scientific ***,the precision of different packages has only been scrutinized thoroughly not long ago,focusing on a specific task,namely selecting a popular density functional,and using unusually high,extremely precise numerical settings for investigating 71 monoatomic crystals^(1).Little is known,however,about method- and code-specific uncertainties that arise under numerical settings that are commonly used in *** shed light on this issue by investigating the deviations in total and relative energies as a function of computational *** typical settings for basis sets and k-grids,we compare results for 71 elemental^(1) and 63 binary solids obtained by three different electronic-structure codes that employ fundamentally different *** the basis of the observed trends,we propose a simple,analytical model for the estimation of the errors associated with the basis-set *** cross-validate this model using ternary systems obtained from the Novel materials Discovery (NOmAD) Repository and discuss how our approach enables the comparison of the heterogeneous data present in computational materials databases.

关键词： structure precise selecting

REDUCED BASIS mETHOD FOR PARAmETRIZED ELLIPTIC ADVECTION-REACTION PROBLEmS

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Journal of Computational mathematics 2010年第1期28卷 122-148页

作者： luca Dedè mOX-modeling■Scientific Computing Dipartimento di Matematica"F.Brioschi"Politecnico di Milano

In this work we consider the Reduced Basis method for the solution of parametrized advection-reaction partial differential equations. For the generation of the basis we adopt a stabilized finite element method and we define the Reduced Basis method in the ＂primal- dual＂ formulation for this stabilized problem. We provide a priori Reduced Basis error estimates and we discuss the effects of the finite element approximation on the Reduced Basis error. We propose an adaptive algorithm, based on the a posteriori Reduced Basis error estimate, for the selection of the sample sets upon which the basis are built; the idea leading this algorithm is the minimization of the computational costs associated with the solution of the Reduced Basis problem. Numerical tests demonstrate the efficiency, in terms of computational costs, of the ＂primal-dual＂ Reduced Basis approach with respect to an ＂only primal＂ one. Parametrized advection-reaction partial differential equations, Reduced Basis method, ＂primal-dual＂ reduced basis approach, Stabilized finite element method, a posteriori error estimation.

关键词： Parametrized advection-reaction partial differential equations Reduced Basis method "primal-dual" reduced basis approach Stabilized finite element method a posteriori error estimation.

Resilience of aging structures and infrastructure systems with emphasis on seismic resilience of bridges and road networks:Review

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Resilient Cities and Structures 2022年第2期1卷 23-41页

作者： luca Capacci Fabio Biondini Dan m.Frangopol Department of Civil and Environmental Engineering Politecnico di MilanoPiazza Leonardo da Vinci32Milan 20133Italy Department of Civil and Environmental Engineering ATLSS Engineering Research CenterLehigh University117 ATLSS Dr.BethlehemPA 18015-4729United States

Risk assessment and mitigation programs have been carried out over the last decades in the attempt to reduce transportation infrastructure downtime and post-disaster recovery ***,the concept of resilience gained increasing importance in design,assessment,maintenance,and rehabilitation structures and infrastructure systems,particularly bridges and transportation networks,exposed to natural and man-made *** the field of disaster mitigation,frameworks have been proposed to provide a basis for development of qualitative and quantitative models quantifying the functionality and resilience at various scales,including components,groups and systems within infrastructure networks and *** these frameworks,the effects of aging and environmental aggressiveness must be explicitly considered,affecting the structural performance and functionality of civil infrastructure *** efforts have been made to incorporate risk and resilience assessment frameworks into informed decision making to decide how to best use resources to minimize the impact of hazards on civil infrastructure *** review paper is part of these *** presents an overview of the main principles and concepts,methods and strategies,advances and accomplishments in the field of life-cycle reliability,risk and resilience of structures and infrastructure systems,with emphasis on seismic resilience of bridges and road networks.

关键词： Resilience Seismic hazards Aging structures Highway bridges Infrastructure systems

Amino-functionalized magnetic nanoparticles for CO_(2) capture

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International Journal of Smart and Nano materials 2021年第4期12卷 472-490页

作者： Emanuele Oddo Ruggiero m.Pesce marco Derudi luca magagnin Department of Chemistry Materials and Chemical Engineering“G.Natta”MilanoItaly

CO_(2)accumulation is inducing an effect of global *** using solid sorbents is proving as an effective strategy for CO_(2)capture and *** aim of this study was to develop amino-functionalized magnetic nanoparticles by depositing various amines through coprecipitation or *** characteristics were studied through SEm,BET and XRD analyses,evidencing coarse particles with low crystallinity and surface areas of 100–150 m2 g−1,while FT-IR confirmed CO_(2)interacting with *** load of functional group,particles stability,and CO_(2)sorption capacity were assessed through elemental and thermogravimetric *** was found that loads of functional groups ranging from 1.6 to 6.1 wt.%.were deposited,and most samples showed sound stability up to 100°*** capacities were in the range 0.2–1.5 g gNH2−1,the highest being 1.46 g gNH2−1 forɛ-aminocaproic *** sample also exhibited good recyclability,with a performance drop of 11%after many ***_(2)uptake decreased with increasing temperature in the range 25–45°C,suggesting a chemical bond between CO_(2)and *** functionalized particles could thus be an interesting solution for CO_(2)capture and utilization thanks to fast kinetics,recyclability,and ease of separation.

关键词： Adsorption carbon dioxide CO_(2)activation aminofunctionalization magnetic nanoparticles