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RESEARCH PAPER · Physical Review X · 2016

High-Throughput Computation of Thermal Conductivity of High-Temperature Solid Phases: The Case of Oxide and Fluoride Perovskites

Ambroise van Roekeghem, Jesús Carrete, Corey Oses, Stefano Curtarolo, Natalio Mingo

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High-Throughput Computation of Thermal Conductivity of High-Temperature Solid Phases: The Case of Oxide and Fluoride PerovskitesOriginalHow Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids141Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus ab Initio Methods105Materials discovery and design using machine learning1266First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals158Methodology Perspective of Computing Thermal Transport in Low-Dimensional Materials and Nanostructures: The Old and the New15Pseudo-icosahedral Cr55Al232−δ as a high-temperature protective material0Thermoelectricity in correlated narrow-gap semiconductors79Improved adaptive sampling method utilizing Gaussian process regression for prediction of spectral peak structures28Vibrational Properties of Metastable Polymorph Structures by Machine Learning19Fokker-Planck equation for lattice vibration: Stochastic dynamics and thermal conductivity9Ultranarrow-Band Wavelength-Selective Thermal Emission with Aperiodic Multilayered Metamaterials Designed by Bayesian Optimization169Materials Informatics for Heat Transfer: Recent Progresses and Perspectives64Quantification of uncertainties in thermoelectric properties of materials from a first-principles prediction method: An approach based on Gaussian process regression18A scattering rate model for accelerated evaluation of lattice thermal conductivity bypassing anharmonic force constants12Coupling the High-Throughput Property Map to Machine Learning for Predicting Lattice Thermal Conductivity106Machine-learning-assisted thin-film growth: Bayesian optimization in molecular beam epitaxy of SrRuO3 thin films127Simulation of the temperature profile of BaCaZrTiO3 thin films during laser annealing0Polar or not polar? The interplay between reconstruction, Sr enrichment, and reduction at the La0.75Sr0.25MnO3 (001) surface28Guided patchwork kriging to develop highly transferable thermal conductivity prediction models22Data-driven prediction of diamond-like infrared nonlinear optical crystals with targeting performances28The Effect of Janus Asymmetry on Thermal Transport in SnSSe51Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures51The effect of descriptor choice in machine learning models for ionic liquid melting point prediction62Machine learning in materials design: Algorithm and application*62Designing thermal functional materials by coupling thermal transport calculations and machine learning33High-Throughput Study of Lattice Thermal Conductivity in Binary Rocksalt and Zinc Blende Compounds Including Higher-Order Anharmonicity158High-throughput study of the static dielectric constant at high temperatures in oxide and fluoride cubic perovskites17Advances in thermal conductivity for energy applications: a review86Lattice Thermal Conductivity Prediction Using Symbolic Regression and Machine Learning80A first-principles and machine learning combined method to investigate the interfacial friction between corrugated graphene9Modeling the high-temperature phase coexistence region of mixed transition metal oxides fromab initiocalculations5First principle study of structural, electronic, optical and mechanical properties of cubic fluoro-perovskites: (CdXF3, X = Y, Bi)104Phonon-engineered extreme thermal conductivity materials837First-principles self-consistent phonon approach to the study of the vibrational properties and structural phase transition of BaTiO328Exploring diamondlike lattice thermal conductivity crystals via feature-based transfer learning53Catalyze Materials Science with Machine Learning67Machine learning on neutron and x-ray scattering and spectroscopies116High-Throughput Computational Discovery of Ternary Mixed-Anion Oxypnictides20Data-Efficient Learning of Materials’ Vibrational Properties0Introduction0High-Throughput Screening of Rattling-Induced Ultralow Lattice Thermal Conductivity in Semiconductors83Quantifying transfer learning synergies in infinite-layer and perovskite nitrides, oxides, and fluorides6Intrinsic physics in magnetic Weyl semimetal SrRuO3 films addressed by machine-learning-assisted molecular beam epitaxy13Anharmonicity-induced phonon hardening and phonon transport enhancement in crystalline perovskite BaZrO 397Learning transport processes with machine intelligence9Machine Learning for Electrocatalyst and Photocatalyst Design and Discovery552Machine Learning for Harnessing Thermal Energy: From Materials Discovery to System Optimization86Applications of machine learning in perovskite materials80Phase Stability, Strong Four-Phonon Scattering, and Low Lattice Thermal Conductivity in Superatom-Based Superionic Conductor Na3OBH418Mechanical and thermoelectric properties of the RbSnX3 (X = F, Cl) compounds7Strong anharmonicity and high thermoelectric performance of cubic thallium-based fluoride perovskites TlXF 3 (X = Hg, Sn, Pb)17NaBeAs and NaBeSb: Novel Ternary Pnictides with Enhanced Thermoelectric Performance25Prediction of lattice thermal conductivity with two-stage interpretable machine learning17First-principles study of the lattice thermal conductivity of the nitride perovskite LaWN334Predicting lattice thermal conductivity of semiconductors from atomic-information-enhanced CGCNN combined with transfer learning17Neural-network-backed effective harmonic potential study of the ambient pressure phases of hafnia5Role of high-order anharmonicity and off-diagonal terms in thermal conductivity: A case study of multiphase CsPbBr 358LinReTraCe: The linear response transport centre8Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange52High-entropy alloy screening for halide perovskites17Materials modelling: current state-of-the-art for phase-change photonic computing0Searching for low thermal conductivity materials for thermal barrier coatings: A theoretical approach22Modulating Thermal Conductivity via Targeted Phonon Excitation22Thermal conductivity of BaZrO 3 and KTaO 3 single crystals2Machine learning prediction of materials properties from chemical composition: Status and prospects29Unveiling phase dependent physical properties of cubic and hexagonal CsCdBr 3 : a DFT approach4Using Targeted Phonon Excitation to Modulate Thermal Conductivity of Boron Nitride4A review of machine learning approaches for the discovery of thermoelectric materials3Three-dimensional opto-electro-thermal coupled modeling and thermal optimization of perovskite solar cells using aluminum nitride interface layers0Exploring the Role of Four-Phonon Scattering in the Lattice Thermal Transport of LaMoN 31Artificial Intelligence in the Discovery and Design of Ionic Liquids for Thermal Energy Applications0

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  2. Materials Screening for the Discovery of New Half-Heuslers: Machine Learning versus ab Initio Methods

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  5. Methodology Perspective of Computing Thermal Transport in Low-Dimensional Materials and Nanostructures: The Old and the New

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  6. Pseudo-icosahedral Cr55Al232−δ as a high-temperature protective material

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  7. Thermoelectricity in correlated narrow-gap semiconductors

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  8. Improved adaptive sampling method utilizing Gaussian process regression for prediction of spectral peak structures

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  9. Vibrational Properties of Metastable Polymorph Structures by Machine Learning

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  14. A scattering rate model for accelerated evaluation of lattice thermal conductivity bypassing anharmonic force constants

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  15. Coupling the High-Throughput Property Map to Machine Learning for Predicting Lattice Thermal Conductivity

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  16. Machine-learning-assisted thin-film growth: Bayesian optimization in molecular beam epitaxy of SrRuO3 thin films

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  17. Simulation of the temperature profile of BaCaZrTiO3 thin films during laser annealing

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  18. Polar or not polar? The interplay between reconstruction, Sr enrichment, and reduction at the La0.75Sr0.25MnO3 (001) surface

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