Article
Multidisciplinary Sciences
Kajetan Koperwas, Filip Kaskosz, Frederic Affouard, Andrzej Grzybowski, Marian Paluch
Summary: This paper examines the crystallization tendency for two quasi-real systems with different dipole moments. Despite having identical structures, these systems exhibit different physical properties. Contrary to predictions, both systems show similar stability behavior below the melting temperature, indicating an overestimation of the role of diffusion in the nucleation process by the classical nucleation theory.
SCIENTIFIC REPORTS
(2022)
Article
Behavioral Sciences
Oded Bein, Camille Gasser, Tarek Amer, Anat Maril, Lila Davachi
Summary: This review combines recent neural and behavioral research to explore how predictions shape memory. It discusses the relationship between prediction consistency and neural integration, as well as how prediction errors can promote both neural integration and separation. The paper also examines the influence of factors such as memory reactivation, prediction error strength, and task goals on memory.
NEUROSCIENCE AND BIOBEHAVIORAL REVIEWS
(2023)
Article
Polymer Science
Ruifu Wang, Hongrui He, Priyanka R. Sharma, Jiajun Tian, L. Daniel Soederberg, Tomas Rosen, Benjamin S. Hsiao
Summary: This study investigates the gelation behavior of TEMPO-oxidized wood-based cellulose nanofiber suspensions in different glycols and compares them with aqueous suspensions, finding that the reduced hydrophilic attraction between CNFs in glycols is the main driving force for forming physically crosslinked networks. The choice of solvent can be used to tailor and control the flow behavior of CNF suspensions, leading to designs of new cellulose-enabled nanocomposites for varying applications.
Article
Physics, Multidisciplinary
Giuseppe Orlando, Marek Lampart
Summary: This study finds that the market of the New York Stock Exchange exhibits multifractal characteristics, and proposes entropy as an effective method to identify fluctuating markets. It challenges the belief that price declines imply reduced entropy, instead suggesting that they lead to increased entropy and a higher chance of unexpected extreme events.
Article
Chemistry, Physical
Brandon Walls, Olabisi Suleiman, Carlos Arambula, Alyssa Hall, Olajumoke Adeyiga, Fadel Boumelhem, Jungjae Koh, Samuel O. Odoh, Zachary R. Woydziak
Summary: By using TD-DFT calculations and synthesis methods, we have generated the brightest series of pyronin fluorophores to date, offering significant improvement over the traditional pyronin Y and pyronin B for molecular staining applications.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Multidisciplinary Sciences
Fabrice B. R. Parmentier, Alicia Leiva, Pilar Andres, Murray T. Maybery
Summary: It has been established that task-irrelevant auditory stimuli can disrupt continuous categorization tasks and result in slower responses. This disruption is likely due to the violation of sensory predictions. This study examined the impact of the omission of a standard sound on response times and found that different sounds and sound omissions affect performance through distinct mechanisms.
Article
Multidisciplinary Sciences
Carlos Guerra, Sarvesh Kumar, Fernando Aguilar-Galindo, Sergio Diaz-Tendero, Ana Lozano, Monica Mendes, Paulo Limao-Vieira, Gustavo Garcia
Summary: The study reports the formation of massive complexes by the collision of superoxide anions with benzene molecules at impact energies from 200 to 900 eV. Through quantum chemistry calculations, a mechanism is proposed suggesting the stable formation of a covalently bonded C6H6O2+ molecule from a sudden double ionization of benzene. These findings support a new model of high-energy anion-driven chemistry as an alternative method to form complex molecules.
SCIENTIFIC REPORTS
(2021)
Article
Materials Science, Multidisciplinary
Jingjin He, Xiaopo Su, Changxin Wang, Junjie Li, Yuxuan Hou, Zhonghua Li, Chuanbao Liu, Dezhen Xue, Jiangli Cao, Yanjing Su, Lijie Qiao, Turab Lookman, Yang Bai
Summary: This study proposes a machine learning strategy to accurately predict the phase diagram of a multi-component ferroelectric system. By combining classification and regression methods, the composition and temperature are mapped to the phase. The neural network regression model accurately predicts the phase transition temperatures and establishes the phase diagram. The predicted results are experimentally validated.
Article
Materials Science, Multidisciplinary
J. Magnus Rahm, Joakim Lofgren, Paul Erhart
Summary: This study develops a methodology for quantifying phase boundaries, hysteresis, and coherent interface free energies using density-functional theory, alloy cluster expansions, and Monte Carlo simulations. By applying this approach to the Pd-H system, the results demonstrate a change in the character of phase transition above approximately 400K, with a spatially homogeneous hydrogen concentration at all times, revealing aspects of hydride formation in Pd nanoparticles that have not yet been accessible in experiment.
Article
Geosciences, Multidisciplinary
Mark D. Lindsay, Agnieszka M. Piechocka, Mark W. Jessell, Richard Scalzo, Jeremie Giraud, Guillaume Pirot, Edward Cripps
Summary: The past two decades have witnessed the rapid adoption of artificial intelligence methods in mineral exploration. Recently, the easier acquisition of certain types of data has inspired extensive research on the combination of exploration criteria and machine learning models for the generation of mineral prospectivity predictions. The design of prospectivity models relies on mineral systems, which are conceptual models describing the geological elements that control economic mineralization. Conceptual uncertainty in mineral systems can significantly influence spatial predictions and must be recognized for robust and geologically plausible predictions.
GEOSCIENCE FRONTIERS
(2022)
Article
Chemistry, Physical
Lukas Koch, Sophia Botsch, Cosima Stubenrauch
Summary: The study synthesized monodisperse macroporous polymers with non-spherical pores and layered pore walls through emulsion polymerization. The formation of this morphology was found to be caused by surfactant diffusion and phase separation during polymerization. The experiment results indicated that the diffusion of surfactant molecules during polymerization affected the shape of the pores and the thickness of the layers.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2021)
Article
Chemistry, Physical
Natalia Rodriguez Quiroz, Tso-Hsuan Chen, Tai-Ying Chen, Stavros Caratzoulas, Dionisios G. Vlachos
Summary: This study investigates the complex effects of nonpolar extracting organic solvents on the kinetics of fructose dehydration. It is found that these solvents can have significant mutual solubility with water at reaction temperatures, facilitating the partition of fructose and catalyst into the organic phase. In the organic-rich environment, the dehydration of fructose proceeds faster and more selectively than in water due to increased relative abundance of reactive furanose isomer, enhanced water-catalyst-substrate interactions driven by nanophase separation, and higher product stability resulting from preferential solvation. The findings also have implications for other important biphasic reactions in biomass upgrading and provide qualitative principles for solvent selection.
Article
Engineering, Environmental
Akihiro Okuyama, Sunbin Yoo, Junya Kumagai, Alexander Ryota Keeley, Shunsuke Managi
Summary: The study found that adopting residential solar photovoltaic (PV) technology may not necessarily reduce emissions, and in some cases could lead to even higher emissions. To achieve carbon reduction goals in the residential sector, it will be necessary to eliminate conventional energy sources.
RESOURCES CONSERVATION AND RECYCLING
(2022)
Article
Chemistry, Multidisciplinary
Nikolay O. Mchedlov-Petrossyan, Mykyta O. Marfunin, Vladislav A. Tikhonov, Sergey V. Shekhovtsov
Summary: It is known that fullerenes are poorly soluble in polar solvents, but readily form colloidal solutions in such media. These solutions are typically solvophobic (hydrophobic when prepared in water), that is, thermodynamically unstable colloidal systems with negatively charged particles. The thresholds for coagulation of a sol or suspension by electrolytes are of key importance. In contrast to organosols in methanol and acetonitrile, colloids of C70 and C60 fullerenes in DMSO and DMF are surprisingly as stable with respect to electrolytes as the corresponding hydrosols are. Such high stability is caused by the non-DLVO interactions, or, in terms proposed by Churaev and Derjaguin, by the so-called structural effect.
Article
Chemistry, Multidisciplinary
Guojing Xu, Hao Lu, Kai Guo, Fawei Tang, Xiaoyan Song
Summary: This study utilizes a home-built database to investigate the effects of element doping and microstructure scale on the phase constitution of SmCo7-based alloys using a support vector machine model. It also proposes a rule for stabilizing the 1:7 H phase. Experimental confirmation of this data-driven method and the proposed rule validate the feasibility. This work provides a quantitative strategy for composition design and tailoring grain size to achieve high stability of the 1:7 H phase in Sm-Co-based permanent magnets.
Article
Chemistry, Physical
H. J. Kulik, T. Hammerschmidt, J. Schmidt, S. Botti, M. A. L. Marques, M. Boley, M. Scheffler, M. Todorovic, P. Rinke, C. Oses, A. Smolyanyuk, S. Curtarolo, A. Tkatchenko, A. P. Bartok, S. Manzhos, M. Ihara, T. Carrington, J. Behler, O. Isayev, M. Veit, A. Grisafi, J. Nigam, M. Ceriotti, K. T. Schuett, J. Westermayr, M. Gastegger, R. J. Maurer, B. Kalita, K. Burke, R. Nagai, R. Akashi, O. Sugino, J. Hermann, F. Noe, S. Pilati, C. Draxl, M. Kuban, S. Rigamonti, M. Scheidgen, M. Esters, D. Hicks, C. Toher, P. Balachandran, I Tamblyn, S. Whitelam, C. Bellinger, L. M. Ghiringhelli
Summary: Computational materials science is experiencing a paradigm shift, with traditional methods being replaced by faster, simpler, and more accurate machine learning approaches. This article discusses the use of machine learning in materials science, with contributions from experts in the field, and shares perspectives on current and future challenges.
ELECTRONIC STRUCTURE
(2022)
Article
Physics, Mathematical
Jeremy J. Jorgensen, John E. Christensen, Tyler J. Jarvis, Gus L. W. Hart
Summary: Calculations of material properties require numerical integration over the Brillouin zone (BZ), with integration points uniformly spread and symmetry preserved for efficiency. Integration points over an irreducible Brillouin zone (IBZ) do not need to preserve crystal symmetry, allowing for adaptive meshes with higher point concentrations at error-prone locations. An algorithm for constructing IBZs in any crystal structure has been developed, using convex hull and half-space representations to simplify construction and symmetry reduction.
COMMUNICATIONS IN COMPUTATIONAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Cormac Toher, Corey Oses, Marco Esters, David Hicks, George N. Kotsonis, Christina M. Rost, Donald W. Brenner, Jon-Paul Maria, Stefano Curtarolo
Summary: Disorder enhances desired material properties and provides new approaches for material synthesis. High-entropy ceramics have wide-ranging applications in various fields, such as coatings, thermal and environmental barriers, catalysts, batteries, thermoelectrics, and nuclear energy management.
Article
Engineering, Multidisciplinary
Materials Genome Engineering-Article Andrew Supka, Nicholas A. Mecholsky, Marco Buongiorno Nardelli, Stefano Curtarolo, Marco Fornari
Summary: This paper presents a two-layer high-throughput calculation method. In the first layer, crystal structure and chemical composition changes of selected III-V semiconductors, skutterudites, rock salt, and layered chalcogenides are analyzed. The second layer searches for critical points within 1.5 eV of the Fermi level in the full Brillouin zone and characterizes them by computing the effective masses. The study highlights the importance of considering the complexity of the band structure and using complementary approaches to compute effective masses.
Article
Materials Science, Multidisciplinary
Eric R. Homer, Gus L. W. Hart, C. Braxton Owens, Derek M. Hensley, Jay C. Spendlove, Lydia Harris Serafin
Summary: This study presents a computed dataset of 7304 unique aluminum grain boundaries in the 5D crystallographic space. The dataset includes a range of atomic configurations for each structure and has great potential for understanding the relationship between grain boundary structure and properties.
Article
Chemistry, Multidisciplinary
Xiaoyu Wang, Davide M. Proserpio, Corey Oses, Cormac Toher, Stefano Curtarolo, Eva Zurek
Summary: A metallic, covalently bonded carbon allotrope is predicted via first principles calculations. It exhibits superior mechanical properties and conventional superconductivity. Its properties can be tuned by varying the carbon content and doping.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Multidisciplinary Sciences
Arrigo Calzolari, Corey Oses, Cormac Toher, Marco Esters, Xiomara Campilongo, Sergei P. Stepanoff, Douglas E. Wolfe, Stefano Curtarolo
Summary: In this study, the authors investigated the optical properties of high-entropy transition-metal carbides and discovered that their optical response can be tuned by changing their composition and concentration. Experimental results showed that high-entropy carbides exhibit plasmonic properties even at high temperatures. These findings provide new insights for the development of multifunctional high-entropy ceramics.
NATURE COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Marco Esters, Andriy Smolyanyuk, Corey Oses, David Hicks, Simon Divilov, Hagen Eckert, Xiomara Campilongo, Cormac Toher, Stefano Curtarolo
Summary: Disordered materials are of great interest in high-temperature applications due to their enhanced properties compared to ordered materials. However, calculating the thermophysical properties of disordered compounds, such as thermal expansion, is challenging and hinders computational screenings. In this work, a new method called QH-POCC is introduced, which leverages the local tile-expansion of disorder to calculate the thermomechanical properties of disordered systems in the quasi-harmonic approximation. The methodology is validated using two systems and demonstrates promising results for studying the thermomechanical properties of disordered materials.
Article
Materials Science, Multidisciplinary
Matthew J. Patrick, Gregory S. Rohrer, Ooraphan Chirayutthanasak, Sutatch Ratanaphan, Eric R. Homer, Gus L. W. Hart, Yekaterina Epshteyn, Katayun Barmak
Summary: Grain boundary character distributions (GBCD) can be measured from microcrystalline samples using electron backscatter diffraction (EBSD) and can be used to reconstruct relative grain boundary energy distributions (GBED) based on the 3D geometry of triple lines, assuming the force balance condition is satisfied. However, for nanocrystalline thin films, the GBED cannot be extracted effectively using orientation mapping via precession enhanced electron diffraction (PED). In this study, the relative energy extraction technique was adapted to PED data and the results showed that the GBED extracted from these films do not correlate with energies calculated using molecular dynamics (MD) or with the experimentally determined GBCD. This suggests that additional geometric factors contribute to determining the triple junction geometry and boundary network structure in these films.
Article
Materials Science, Multidisciplinary
Corey Oses, Marco Esters, David Hicks, Simon Divilov, Hagen Eckert, Rico Friedrich, Michael J. Mehl, Andriy Smolyanyuk, Xiomara Campilongo, Axel van de Walle, Jan Schroers, A. Gilad Kusne, Ichiro Takeuchi, Eva Zurek, Marco Buongiorno Nardelli, Marco Fornari, Yoav Lederer, Ohad Levy, Cormac Toher, Stefano Curtarolo
Summary: The realization of novel technological opportunities in computational and autonomous materials design requires efficient frameworks. aflow++ has provided interconnected algorithms and workflows to address this challenge for more than two decades. This article presents an overview of the software and its functionalities, highlighting key focus areas such as structural, electronic, thermodynamic, and thermomechanical properties, as well as complex material modeling. The software prioritizes interoperability, consistency of results, and validation schemes for high-throughput data generation, contributing to the development of reliable materials databases.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Marco Esters, Corey Oses, Simon Divilov, Hagen Eckert, Rico Friedrich, David Hicks, Michael J. Mehl, Frisco Rose, Andriy Smolyanyuk, Arrigo Calzolari, Xiomara Campilongo, Cormac Toher, Stefano Curtarolo
Summary: To support computational and experimental research, it is crucial to develop platforms that allow easy data access and provide tools for data generation and analysis, considering the diverse needs and experience levels of users. The FAIR principles offer a framework that promotes these efforts. This article presents aflow.org, a web ecosystem that provides FAIR-compliant access to AFLOW databases. It offers graphical and programmatic retrieval methods to ensure accessibility for all users, as well as applications of important features of the AFLOW software for users' own calculations. Outreach activities to provide AFLOW tutorials and materials science education to a global and diverse audience will also be discussed.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Materials Science, Ceramics
Lun Feng, William G. Fahrenholtz, Gregory E. Hilmas, Stefano Curtarolo
Summary: Dense, dual-phase (Cr,Hf,Nb,Ta,Ti,Zr)B2-(Cr,Hf,Nb,Ta,Ti,Zr)C ceramics were synthesized and densified by boro/carbothermal reduction of oxides and spark plasma sintering, respectively. The high-entropy carbide content was about 14.5 wt%. The pinning effect of the two-phase ceramic suppressed grain growth, resulting in average grain sizes of 2.7+/-1.3 mu m for the boride phase and 1.6+/-0.7 mu m for the carbide phase. Vickers hardness values increased from 25.2+/-1.1 GPa to 38.9+/-2.5 GPa due to the indentation size effect. Boro/carbothermal reduction is a convenient method for synthesizing and densifying dual-phase high entropy boride-carbide ceramics with different combinations of transition metals and different proportions of boride and carbide phases.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
Douglas E. Wolfe, Christopher M. DeSalle, Caillin J. Ryan, Robert E. Slapikas, Ryan T. Sweny, Ryan J. Crealese, Petr A. Kolonin, Sergei P. Stepanoff, Aman Haque, Simon Divilov, Hagen Eckert, Corey Oses, Marco Esters, Donald W. Brenner, William G. Fahrenholtz, Jon-Paul Maria, Cormac Toher, Eva Zurek, Stefano Curtarolo
Summary: Titanium carbonitride (TiCN) is an advanced and commercially important hard ceramic material that has recently been successfully fabricated into bulk ceramics using FAST. This study aims to evaluate the relationships between structure, processing, properties, and performance of binderless TiCN ceramics, particularly in regard to indentation hardness across different loads and deformation length scales. Through micro-/nanoindentation, valuable insights into the load-dependent hardness distributions, sensitivity to elasto-plastic parameters, and multiscale parameterization were obtained. These findings provide a critical understanding of the interplay between compositional/microstructural evolution and FAST processing parameters for next-generation hard ceramics.
Article
Materials Science, Multidisciplinary
Cormac Toher, Mackenzie J. Ridley, Kathleen Q. Tomko, David Hans Olson, Stefano Curtarolo, Patrick E. Hopkins, Elizabeth J. Opila
Summary: Rare-earth silicates, used as environmental barrier coatings, show systematic trends in their properties. By combining first-principles calculations and experimental measurements, this study investigates the relationship between these properties and the radius of the rare-earth cation. The results provide design rules for developing new thermal and environmental barrier coatings with optimized functionality.
Editorial Material
Multidisciplinary Sciences
Luca M. Ghiringhelli, Carsten Baldauf, Tristan Bereau, Sandor Brockhauser, Christian Carbogno, Javad Chamanara, Stefano Cozzini, Stefano Curtarolo, Claudia Draxl, Shyam Dwaraknath, Adam Fekete, James Kermode, Christoph T. Koch, Markus Kuehbach, Alvin Noe Ladines, Patrick Lambrix, Maja-Olivia Himmer, Sergey V. Levchenko, Micael Oliveira, Adam Michalchuk, Ronald E. Miller, Berk Onat, Pasquale Pavone, Giovanni Pizzi, Benjamin Regler, Gian-Marco Rignanese, Joerg Schaarschmidt, Markus Scheidgen, Astrid Schneidewind, Tatyana Sheveleva, Chuanxun Su, Denis Usvyat, Omar Valsson, Christof Woell, Matthias Scheffler
Summary: This paper presents the need for data sharing and repurposing in materials science and the importance of implementing the FAIR data principles. It focuses mainly on the FAIRification of computational materials science data and discusses the challenges related to experimental data and materials science ontologies.
