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- 摘要
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Pushing Boundaries: High Pressure, Supercritical Optical Floating Zone Materials Discovery
摘要： In this perspective review, we provide the rationale for utilizing supercritical fluids for solid state materials discovery in the context of recent advances in the field of high pressure synthesis. We discuss the importance of the transition from gas-like to solvent-like environments in which materials synthesis and crystallization is occurring, the appropriate conceptual frameworks for its impact on synthesis and directional solidification, and dispel popular myths. We provide an overview of materials that have been grown in single crystal form by the high pressure optical floating zone technique, report the first successful stable molten zone in an optical furnace at P = 300 bar, and show viability of the traveling solvent method even with high fluid pressures. Further, we report on some unexpected observations found in the highly dynamic synthesis environment of supercritical fluids, enabled by the ability to observe, in real time, materials behavior. Finally, we offer a perspective on the scientific domains opened by these new capabilities.
关键词： Single crystal growth,Materials discovery,Optical floating zone,High pressure synthesis,Supercritical fluids
更新于2025-09-23 15:19:57
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New tolerance factor to predict the stability of perovskite oxides and halides
摘要： Predicting the stability of the perovskite structure remains a long-standing challenge for the discovery of new functional materials for many applications including photovoltaics and electrocatalysts. We developed an accurate, physically interpretable, and one-dimensional tolerance factor, τ, that correctly predicts 92% of compounds as perovskite or nonperovskite for an experimental dataset of 576 ABX3 materials (X = O2?, F?, Cl?, Br?, I?) using a novel data analytics approach based on SISSO (sure independence screening and sparsifying operator). τ is shown to generalize outside the training set for 1034 experimentally realized single and double perovskites (91% accuracy) and is applied to identify 23,314 new double perovskites (A2BB′X6) ranked by their probability of being stable as perovskite. This work guides experimentalists and theorists toward which perovskites are most likely to be successfully synthesized and demonstrates an approach to descriptor identification that can be extended to arbitrary applications beyond perovskite stability predictions.
关键词： data analytics,materials discovery,perovskite stability,tolerance factor,SISSO
更新于2025-09-19 17:15:36
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Revealing the Spectrum of Unknown Layered Materials with Super-Human Predictive Abilities
摘要： We discover the chemical composition of over 1000 materials that are likely to exhibit layered and two-dimensional phases but have yet to be synthesized. This includes two materials our calculations indicate can exist in distinct structures with different band gaps, expanding the short list of two-dimensional phase change materials. While databases of over 1000 layered materials have been reported, we provide the first full database of materials that are likely layered but yet to be synthesized, providing a roadmap for the synthesis community. We accomplish this by combining physics with machine learning on experimentally obtained data and verify a subset of candidates using density functional theory. We find our model performs five times better than practitioners in the field at identifying layered materials and is comparable or better than professional solid-state chemists. Finally, we find that semi-supervised learning can offer benefits for materials design where labels for some of the materials are unknown.
关键词： two-dimensional materials,machine learning,materials discovery,density functional theory,layered materials
更新于2025-09-09 09:28:46