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RESEARCH PAPER · Applied Physics Reviews · 2021

Metastable materials discovery in the age of large-scale computation

Félix Therrien, Eric B. Jones, Vladan Stevanović

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Metastable materials discovery in the age of large-scale computationOriginalFree energy predictions for crystal stability and synthesisability47The electrostatic levitation system for active suspension control of test sample in horizontal and vertical axes7Colloidal Bismuth Chalcohalide Nanocrystals44Colloidal Bismuth Chalcohalide Nanocrystals14Femtosecond X-ray Laser Reveals Intact Sea–Island Structures of Metastable Solid-State Electrolytes for Batteries3Hybrid DFT/Data-Driven Approach for Searching for New Quasicrystal Approximants in Sc-X (X = Rh, Pd, Ir, Pt) Systems9Investigation of the Pb–Fe–Se Ternary System and the Synthesis of a Ternary Pb1–xFexSe Phase3Revealing Hidden Patterns through Chemical Intuition and Interpretable Machine Learning: A Case Study of Binary Rare-Earth Intermetallics RX16Adaptive Exploration and Optimization of Materials Crystal Structures11Polymorphism of group-IV carbides: Structures, (meta)stability, electronic, and transport properties11Simulating high-entropy alloys at finite temperatures: An uncertainty-based approach11First-principles investigations of 2D materials: Challenges and best practices55Search for ambient superconductivity in the Lu-N-H system74Mesoporous Metastable CuTe2 Semiconductor8Over‐Stoichiometric Metastabilization of Cation‐Disordered Rock Salts21High-pressure polymorph of Co 3 P 2 O 8 : phase transition to an olivine-related structure1Probabilistic prediction of material stability: integrating convex hulls into active learning10Crystal-Structure Matches in Solid-Solid Phase Transitions9Combining ab‐initio and machine learning techniques for theoretical simulations of hard nitrides at extreme conditions0Introduction of the Metastable‐Phase Materials0Mechanochemically Enabled Metastable Niobium Tungsten Oxides12Lower-voltage electroluminescent device with metastable nanostructure for silicon photonics2Prospective Chalcohalide Perovskites: Pursuing the Synthesis of CsBiSCl2 Nanocrystals1A guide to discovering next-generation semiconductor materials using atomistic simulations and machine learning14Discovery of Ternary Antimonides A–Al–Sb (A = Rb or Cs) with Desired Structural Motifs Guided by Machine Learning5Structural Evolution of Millisecond Laser-Induced Metastable Crystalline GeTe0Prospective Chalcohalide Perovskites: Pursuing (and Failing) the Synthesis of CsBiSCl2 Nanocrystals5High-Throughput Screening of Li Solid-State Electrolytes with Bond Valence Methods and Machine Learning32Strategic lattice manipulation in transition metal nitrides for improved solubility4Al2B12C with High Ambipolar Mobility Driven by a Unique B–C Framework6The amorphous state as a frontier in computational materials design74Rapid synthesis of metastable materials for electrocatalysis45Unlocking the potential of metastable-phase catalysts: advantages, stabilization, and applications13Basin-Size Mapping: Prediction of Metastable Polymorph Synthesizability Across TaC–TaN Alloys3Online Bayesian State Estimation for Real-Time Monitoring of Growth Kinetics in Thin Film Synthesis5How to accelerate the inorganic materials synthesis: from computational guidelines to data-driven method?9Interlayer‐Mediated Stabilization of Metastable P63cm ScFeO3 on Al2O31Using GNN property predictors as molecule generators34Discovering Stable Amorphous Ceramics: From Computational Prediction to Thin‐Film Synthesis4Artificial Intelligence for Materials Discovery, Development, and Optimization170High throughput and machine learning approaches for thermoelectric materials4Predicting the synthesizability of inorganic crystals by bridging crystal graphs and phonon dynamics0Classification and enumeration of solid-solid phase transition mechanisms2AI-driven design of powder-based nanomaterials for smart textiles: from data intelligence to system integration27Synthesis of PtCo nanotwinned catalysts via laser ablation1Unlocking the optoelectronic potential of AGeX3 (A = Ca, Sr, Ba; X = S, Se): A sustainable alternative in chalcogenide perovskites1In situ observation of a transient intermediate state during metastable solidification of a Fe–Cr–Ni alloy2Machine Learning Prediction of Crystal Structure Stability toward the Design of High-Entropy Oxides2Stoichiometry-Driven Phase Diagram and Emergent Electronic/Magnetic Properties in Two-Dimensional Boron Phosphides0A Synthetic Perspective of Strategies for Accessing Metastable Polymorphs: Lessons Learned from Hafnium(IV) Oxide0Physical trends and design principles in aliovalent double half-Heusler thermoelectrics from high-throughput computational screening0An Investigation into the Kinetic Persistence of TiO2 Polymorphs Using Machine-Learning-Driven Pathfinding in Crystal Configuration Space0Machine Learning of Band Gaps and Thermodynamic Stability in A2BB′X6 (X = F, Cl, Br, I) Double Perovskites with Uncertainty-Aware Multi-Objective Screening0

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  2. The electrostatic levitation system for active suspension control of test sample in horizontal and vertical axes

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  3. Colloidal Bismuth Chalcohalide Nanocrystals

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  4. Colloidal Bismuth Chalcohalide Nanocrystals

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  5. Femtosecond X-ray Laser Reveals Intact Sea–Island Structures of Metastable Solid-State Electrolytes for Batteries

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  6. Hybrid DFT/Data-Driven Approach for Searching for New Quasicrystal Approximants in Sc-X (X = Rh, Pd, Ir, Pt) Systems

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  12. First-principles investigations of 2D materials: Challenges and best practices

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  13. Search for ambient superconductivity in the Lu-N-H system

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  14. Mesoporous Metastable CuTe2 Semiconductor

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  15. Over‐Stoichiometric Metastabilization of Cation‐Disordered Rock Salts

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    You Wang, Alexandra Outka, Wassie Mersha Takele, Maxim Avdeev, Sami Sainio, Rui Liu, Vanessa Kee, Wonu Choe, Basirat Raji‐Adefila, Dennis L. Nordlund, Shan Zhou, Wang Hay Kan, Terefe G. Habteyes, Dongchang Chen

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  16. High-pressure polymorph of Co 3 P 2 O 8 : phase transition to an olivine-related structure

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  20. Introduction of the Metastable‐Phase Materials

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