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aflow++: A C++ framework for autonomous materials design

Computational materials science 2023年 217卷

作者： Oses, Corey Esters, Marco Hicks, David Divilov, Simon Eckert, Hagen Friedrich, Rico Mehl, Michael J. Smolyanyuk, Andriy Campilongo, Xiomara van de Walle, Axel Schroers, Jan Kusne, A. Gilad Takeuchi, Ichiro Zurek, Eva Nardelli, Marco Buongiorno Fornari, Marco Lederer, Yoav Levy, Ohad Toher, Cormac Curtarolo, Stefano Department of Mechanical Engineering and Materials Science Duke University DurhamNC27708 United States Center for Autonomous Materials Design Duke University DurhamNC27708 United States LIFT American Lightweight Materials Manufacturing Innovation Institute DetroitMI48216 United States Institute of Ion Beam Physics and Materials Research Helmholtz-Zentrum Dresden-Rossendorf Dresden01328 Germany Theoretical Chemistry Technische Universität Dresden Dresden01062 Germany Institute of Solid State Physics Technische Universität Wien WienA-1040 Austria School of Engineering Brown University ProvidenceRI02912 United States Department of Mechanical Engineering and Materials Science Yale University New HavenCT06511 United States Materials Measurement Science Division National Institute of Standards and Technology GaithersburgMD20899 United States Department of Materials Science and Engineering University of Maryland College Park MD20742 United States Department of Chemistry State University of New York at Buffalo BuffaloNY14260 United States Department of Physics and Department of Chemistry University of North Texas DentonTX76203 United States Santa Fe Institute Santa FeNM87501 United States Department of Physics and Science of Advanced Materials Program Central Michigan University Mount PleasantMI48859 United States Department of Physics NRCN Beer-Sheva84190 Israel Department of Materials Science and Engineering and Department of Chemistry and Biochemistry University of Texas at Dallas RichardsonTX75080 United States

The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for materials Discovery) has provided an interconnected collection of algorithms and workflows to address this challenge. This article contains an overview of the software and some of its most heavily-used functionalities, including algorithmic details, standards, and examples. Key thrusts are highlighted: the calculation of structural, electronic, thermodynamic, and thermomechanical properties in addition to the modeling of complex materials, such as high-entropy ceramics and bulk metallic glasses. The aflow++ software prioritizes interoperability, minimizing the number of independent parameters and tolerances. It ensures consistency of results across property sets — facilitating machine learning studies. The software also features various validation schemes, offering real-time quality assurance for data generated in a high-throughput fashion. Altogether, these considerations contribute to the development of large and reliable materials databases that can ultimately deliver future materials systems. © 2022

关键词： Machine learning

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Large Negative Magnetoresistance in off-Stochiometric Topological Material PrSbTe

arXiv

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arXiv 2025年

作者： Acharya, Gokul Pandey, Krishna Sharma, M.M. Wang, Jian Chhetri, Santosh Karki Nabi, Md Rafique Un Upreti, Dinesh Basnet, Rabindra Sakon, Josh Hu, Jin Department of Physics University of Arkansas FayettevilleAR United States Materials Science and Engineering Program Institute for Nanoscience and Engineering University of Arkansas FayettevilleAR United States Department of Chemistry and Biochemistry Wichita State University WichitaKS United States Department of Chemistry & Physics University of Arkansas at Pine Bluff Pine BluffAR71603 United States Department of Chemistry and Biochemistry University of Arkansas FayettevilleAR72701 United States

Magnetic topological materials LnSbTe (Ln = lanthanide) have attracted intensive attention because of the presence of interplay between magnetism, topological, and electron correlations depending on the choices of magnetic Ln elements. Varying Sb and Te composition is an efficient approach to control structural, magnetic, and electronic properties. Here we report the composition-dependent properties in PrSbxTe2-x. We identified the tetragonal-to-orthorhombic structure transitions in this material system, and very large negative magnetoresistance in the x = 0.3 composition, which might be ascribed to the coupling between magnetism and transport. Such unusual magnetotransport enables PrSbxTe2-x topological materials as a promising platform for device applications. © 2025, CC BY-NC-ND.

关键词： Magnetoresistance

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Top-Down Fabrication of Diamond Nanostructures

SSRN

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SSRN 2024年

作者： Biswas, Abhijit Li, Chenxi Pieshkov, Tymofii Mei, Zhaobo Xu, Mingfei Li, Tao Murukeshan, Jishnu Vajtai, Robert Zhao, Yuji Ajayan, Pulickel M. Department of Materials Science and NanoEngineering Rice University HoustonTX77005 United States Applied Physics Graduate Program Smalley-Curl Institute Rice University HoustonTX77005 United States Department of Electrical and Computer Engineering Rice University HoustonTX77005 United States

Diamond nanostructures can have exciting applications in electronics and thermal management, but their controlled fabrication can be challenging. Here, we present a top-down approach for the fabrication of diamond nanorod (DNR) clusters, via use of metal masks (Al, Ag, Au, and Cr) and reactive-ion etching (RIE). Prolonged RIE on Ag and Cr masks yields distinct etching profiles, and DNR clusters are selectively formed from Ag masks, with individual nanorods having dimensions of ~100 nm diameter and ~1.5 µm length. Detailed electron microscopy shows thin layer of amorphous carbon (a-C) around single crystalline DNR cores. Chemical analyses also show presence of oxygen on the surface of the DNRs. Fabrication of the DNR clusters with scalable top-down approach could lead to new nanodiamond-based applications. © 2024, The Authors. All rights reserved.

关键词： Nanorods

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Contrasting behavior for Li-Mg isotopes during subduction: Insights from garnet in the Yardoi schists， Tibet

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Journal of Earth science 2022年

作者： Xing Li Yilin Xiao Olivier Nadeau Dongyong Li Haiyang Liu Zeming Zhang Zhenhui Hou Chinese Academy of Sciences Key Laboratory of Crust-Mantle Materials and Environments， School of Earth and Space Sciences， University of Science and Technology of China CAS Center for Excellence in Comparative Planetology Laboratory for Isotopes in Economic Geology and its Environment， Department of Mineral Resources and Engineering， School of Earth Sciences， China University of Geoscience Institute of Geology， Chinese Academy of Geological Sciences

It has long been recognized that garnet has the capacity to preserve the trace element and isotopic signature of distinct metamorphic growth zones because of its high closure temperature. Combined with the large size of certain garnet porphyroblast， this allows investigating variations in metamorphic conditions such as pressure， temperature， deviatoric stress， and fluid composition， which occur during subduction-related metamorphism. Here， one garnet porphyroblast of 6 cm diameter was sampled from the Yardoi schists of Tibet， and the major-， trace-， and Li-Mg isotopic compositions of distinct growth zones were determined in situ. The δ;Li values range from +6.0‰ to +4.1‰ and follow ‘S-shape’ patterns on both sides of the garnet’s core， revealing a two-stage growth process corresponding to the fluid-assisted sequential recrystallization of chlorite and micas during prograde metamorphism. By contrast， once corrected for the overprinting by retrograde metamorphism， the δ;Mg values vary monotonously from -1.73‰ in the core to -1.32‰ in the outer rim， reflecting a single-step process interpreted to result from increasing temperature and the solid-state recrystallization of chlorite-biotite during prograde metamorphism. This different behavior of Li and Mg isotopes is interpreted to result from the fact that Li is more fluid-mobile than the major element Mg.

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Nano-Engineered Ga-Doped Llzo Electrolytes: A Leap Toward High-Performance Solid-State Batteries

SSRN

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SSRN 2023年

作者： Jo, Seong-Jun Jeon, Young-Gue Hwang, Sang-Yeop Lim, Sung-Hwan Kumar, Ramachandran Vasant Kim, Kwang-Bum Kim, Hyun-Kyung Department of Battery Convergence Engineering Kangwon National University 1 Kangwondaehak-gil Chuncheon24341 Korea Republic of Interdisciplinary Program in Advanced Functional Materials and Devices Development Kangwon National University Chuncheon24341 Korea Republic of Department of Materials Science and Metallurgy University of Cambridge 27 Charles Babbage Road CambridgeCB3 0FS United Kingdom Department of Materials Science and Engineering Yonsei University 134 Shinchon-dong Seodaemoon-gu Seoul120-749 Korea Republic of

Garnet-type Li7La3Zr2O12 (LLZO) Li-ion solid electrolytes are promising candidates for the next generation of safe solid-state batteries. However, the lack of a methodology to control the ceramic powder particle size for obtaining and densifying fast-ion-conducting cubic garnet hinders the application of the Li7La3Zr2O12 as a Li+ ion solid electrolyte. In this study, the doping concentration of Ga, calcination temperature of the Ga-doped LLZO (Ga-LLZO) precursor for achieving nanostructured powders, and the evolution of grain size during sintering conditions are explored to determine the optimum parameters to prepare highly conductive ceramics using the microwave-assisted solvothermal method. The nanostructured precursor (−3 S cm−1) that be employed as a solid electrolyte in a lithium-ion battery. The above approach opens up a new synthesis avenue for making doped Li7La3Zr2O12-type materials with improved properties for energy storage applications. © 2023, The Authors. All rights reserved.

关键词： Solid electrolytes

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Incorporating nanoparticles in 3D printed scaffolds for bone cancer therapy

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Bioprinting 2023年 36卷

作者： Al Sawaftah, Nour M. Pitt, William G. Husseini, Ghaleb A. Materials Science and Engineering Program College of Arts and Sciences American University of Sharjah Sharjah PO Box: 26666 United Arab Emirates Chemical Engineering Department Brigham Young University Provo UT United States Chemical and Biological Engineering Department College of Engineering American University of Sharjah Sharjah PO Box: 26666 United Arab Emirates

The low occurrence rate of bone cancer contributes to delayed diagnosis and treatment;in addition, the surgical resection of bone tumors can cause significant bone defects, further hindering the effective treatment of the disease. 3D printing can help overcome some of these limitations by enabling the design and fabrication of innovative scaffolds loaded with chemotherapeutics and growth factors, stimulating bone regeneration, and delivering targeted cancer treatment. Moreover, advancements in nanotechnology have opened up new possibilities for bone tissue engineering. Nanoparticles (NPs) possess size-dependent physicochemical properties. NPs can also be designed to respond to specific stimuli enhancing localized drug delivery. These unique properties can be harnessed by embedding NPs in 3D-printed scaffolds to develop multifunctional bone scaffolds with enhanced mechanical properties and drug delivery capabilities. This review evaluates the impact of incorporating NPs in 3D-printed scaffolds on bone cancer therapy and bone regeneration. First, various 3D printing techniques employed in the biomedical field are presented and explained. The article then highlights notable achievements by researchers in this area. Finally, the review discusses the current obstacles facing this technology and how they can be addressed to enable translation into clinics. © 2023 The Authors

关键词： 3D printing Bone cancer Cancer therapy Nanoparticles Stimulus

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Alloyed β-(AlxGa1-x)2O3 Bulk Czochralski Single β-(Al0.1Ga0.9)2O3 and Polycrystals β-(Al0.33Ga0.66)2O3, β-(Al0.5Ga0.5)2O3) and Property Trends

arXiv

引用

arXiv 2022年

作者： Jesenovec, Jani Dutton, Benjamin Stone-Weiss, Nicholas Chmielewski, Adrian Saleh, Muad Peterson, Carl Alem, Nasim Krishnamoorthy, Sriram McCloy, John S. Institute of Materials Research Washington State University PullmanWA99164-2711 United States Materials Science & Engineering Program Washington State University PullmanWA99164 United States Department of Materials Science and Engineering Materials Research Institute The Pennsylvania State University University Park United States Materials Department University of California Santa BarbaraCA93106 United States

In this work, bulk Czochralski-grown single crystals of 10 mol.% Al2O3 alloyed β-Ga2O3 – monoclinic 10% AGO or β-(Al0.1Ga0.9)2O3 – are obtained, which show +0.20 eV increase in the bandgap compared to unintentionally doped β-Ga2O3. Further, growths of 33% AGO – β-(Al0.33Ga0.67)2O3 – and 50% AGO – β-(Al0.5Ga0.5)2O3 or β-AlGaO3 – produce polycrystalline single-phase monoclinic material (β-AGO). All three compositions are investigated by X-ray diffraction (XRD), Raman spectroscopy, optical absorption, and 27Al nuclear magnetic resonance (NMR). By investigating single phase β-AGO over a large range of Al2O3 concentration (10-50 mol.%), broad trends in lattice parameter, vibrational modes, optical band gap, and crystallographic site preference are determined. All lattice parameters show a linear trend with Al incorporation. According to NMR, aluminum incorporates on both crystallographic sites of bGa2O3, with a slight preference for the octahedral (GaII) site, which becomes more disordered with increasing Al. Single crystals of 10% AGO were also characterized by X-ray rocking curve, transmission electron microscopy, purity (glow discharge mass spectroscopy, X-ray fluorescence), optical transmission (200 nm – 20 µm wavelengths), and resistivity. These measurements suggest that electrical compensation by impurity acceptor doping is not the likely explanation for high resistivity, but rather the shift of a hydrogen level from a shallow donor to a deep acceptor due to Al alloying. Bulk crystals of β-(Al0.1Ga0.9)2O3 have the potential to be ultra-wide bandgap substrates for thin film growth, with a lattice parameter that may even allow higher Al concentration β-Ga2O3 single crystal thin films to be grown. Copyright © 2022, The Authors. All rights reserved.

关键词： Energy gap

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Elastocaloric effect in amorphous polymer networks undergoing mechanotropic phase transitions

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Physical Review materials 2021年第6期5卷 L062401-L062401页

作者： J. A. Koch J. A. Herman T. J. White Department of Chemical and Biological Engineering University of Colorado Boulder Boulder Colorado 80309 USA Materials Science and Engineering Program University of Colorado Boulder Boulder Colorado 80309 USA

Deformations of amorphous polymer networks prepared with significant concentrations of liquid crystalline mesogens have been recently reported to undergo mechanotropic phase transitions. Here, we report that mechanotropic phase transitions are accompanied by an elastocaloric response (ΔT=2.9 K). Applied uniaxial strain to the elastomeric polymer network transitions the organization of the material from a disordered, amorphous state (order parameter Q=0) to the nematic phase (Q=0.47). Both the magnitude of the elastocaloric temperature change and the mechanically induced order parameter are dependent on the concentration of liquid crystal mesogens in the material.

关键词： Elastic deformation Liquid crystal phase transitions Elastomers Liquid crystals

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Structural properties of hyperuniform Voronoi networks

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Physical Review E 2025年第3期111卷 034123-034123页

作者： Eli Newby Wenlong Shi Yang Jiao Reka Albert Salvatore Torquato Department of Physics Pennsylvania State University University Park Pennsylvania 16802 USA Materials Science and Engineering Arizona State University Tempe Arizona 85287 USA Department of Physics Arizona State University Tempe Arizona 85287 USA Department of Chemistry Princeton University Princeton New Jersey 08544 USA Department of Physics Princeton University Princeton New Jersey 08544 USA Princeton Institute of Materials Princeton University Princeton New Jersey 08544 USA Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA

Disordered hyperuniform many-particle systems are recently discovered exotic states of matter, characterized by the complete suppression of normalized infinite-wavelength density fluctuations, as in perfect crystals, while lacking conventional long-range order, as in liquids and glasses. In this work, we begin a program to quantify the structural properties of nonhyperuniform and hyperuniform networks. In particular, large two-dimensional (2D) Voronoi networks (graphs) containing approximately 10,000 nodes are created from a variety of different point configurations, including the antihyperuniform hyperplane intersection process (HIP), nonhyperuniform Poisson process, nonhyperuniform random sequential addition (RSA) saturated packing, and both non-stealthy and stealthy hyperuniform point processes. We carry out an extensive study of the Voronoi-cell area distribution of each of the networks by determining multiple metrics that characterize the distribution, including their average areas and corresponding variances as well as higher-order cumulants (i.e., skewness γ1 and excess kurtosis γ2). We show that the HIP distribution is far from Gaussian, as evidenced by a high skewness (γ1=3.16) and large positive excess kurtosis (γ2=16.2). The Poisson (with γ1=1.07 and γ2=1.79) and non-stealthy hyperuniform (with γ1=0.257 and γ2=0.0217) distributions are Gaussian-like distributions, since they exhibit a small but positive skewness and excess kurtosis. The RSA (with γ1=0.450 and γ2=−0.0384) and the highest stealthy hyperuniform distributions (with γ1=0.0272 and γ2=−0.0626) are also non-Gaussian because of their low skewness and negative excess kurtosis, which is diametrically opposite of the non-Gaussian behavior of the HIP. The fact that the cell-area distributions of large, finite-sized RSA and stealthy hyperuniform networks (e.g., with N≈10,000 nodes) are narrower, have larger peaks, and smaller tails than a Gaussian distribution implies that in the thermodynamic limit th

关键词： Gaussian distribution

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Alternating Cu Segregation and its Stabilization Mechanism for Coherent Η' Precipitates in Al-Zn-Mg-Cu Alloys

SSRN

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SSRN 2024年

作者： Chiu, Yu-Ning Chung, Tsai-Fu Yen, Shao-Yu Yu, Chung-Yi Lin, Wei-Ting Hsieh, Chia-Chia Lin, Shih-Kang Department of Materials Science and Engineering National Cheng Kung University Tainan70101 Taiwan Department of Materials Science and Engineering National Yang Ming Chiao Tung University Hsinchu Taiwan Aluminum Prod R&D Section New Materials R&D Department Kaohsiung81233 Taiwan Research Center National Cheng Kung University Tainan70101 Taiwan Program on Smart and Sustainable Manufacturing Academy of Innovative Semiconductor and Sustainable Manufacturing National Cheng Kung University Tainan70101 Taiwan Core Facility Center National Cheng Kung University Tainan70101 Taiwan

The 7000 series (Al-Zn-Mg) Al-alloys are renowned for their exceptional "lightweight-high strength" properties, primarily owing to nano-sized meta-stable η' precipitate as the main strengthening phase. However, these η' precipitates are susceptible to transforming into the stable η2 phase at elevated temperatures, resulting in a decline in strength. To mitigate this, Cu-segregation has been proposed as a promising method for stabilizing these meta-stable precipitates. In this study, we conducted a thorough investigation on the structural and energetic changes between Cu-free and Cu-segregated η' and η2 precipitates. Utilizing DFT calculations and HAADF-STEM characterizations, we proposed a unique alternating Cu-segregation pattern. This pattern induces significant structural modifications within the bulk of η' precipitates and at the precipitate-matrix interface, markedly enhancing their interfacial and bulk energetics. We believe these modifications are the key factor in improving precipitate stability. Based on our findings, the underlying mechanism of solute segregation was elucidated and a novel strategy for optimal design of Al-Zn-Mg alloys was proposed. © 2024, The Authors. All rights reserved.

关键词： Zinc alloys

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