Search Results - "Curtarolo, Stefano"

Low thermal conductivity and triaxial phononic anisotropy of SnSe by Carrete, Jesús, Mingo, Natalio, Curtarolo, Stefano

“…In this theoretical study, we investigate the origins of the very low thermal conductivity of tin selenide (SnSe) using ab-initio calculations. We obtained…”
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High-entropy ceramics by Oses, Corey, Toher, Cormac, Curtarolo, Stefano

“…Disordered multicomponent systems, occupying the mostly uncharted centres of phase diagrams, were proposed in 2004 as innovative materials with promising…”
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High-throughput electronic band structure calculations: Challenges and tools by Setyawan, Wahyu, Curtarolo, Stefano

“…The article is devoted to the discussion of the high-throughput approach to band structures calculations. We present scientific and computational challenges as…”
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The search for high entropy alloys: A high-throughput ab-initio approach by Lederer, Yoav, Toher, Cormac, Vecchio, Kenneth S., Curtarolo, Stefano

“…While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting “in silico” the…”
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Universal fragment descriptors for predicting properties of inorganic crystals by Isayev, Olexandr, Oses, Corey, Toher, Cormac, Gossett, Eric, Curtarolo, Stefano, Tropsha, Alexander

“…Although historically materials discovery has been driven by a laborious trial-and-error process, knowledge-driven materials design can now be enabled by the…”
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Entropy-stabilized oxides by Rost, Christina M., Sachet, Edward, Borman, Trent, Moballegh, Ali, Dickey, Elizabeth C., Hou, Dong, Jones, Jacob L., Curtarolo, Stefano, Maria, Jon-Paul

“…Configurational disorder can be compositionally engineered into mixed oxide by populating a single sublattice with many distinct cations. The formulations…”
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On-the-fly closed-loop materials discovery via Bayesian active learning by Kusne, A. Gilad, Yu, Heshan, Wu, Changming, Zhang, Huairuo, Hattrick-Simpers, Jason, DeCost, Brian, Sarker, Suchismita, Oses, Corey, Toher, Cormac, Curtarolo, Stefano, Davydov, Albert V., Agarwal, Ritesh, Bendersky, Leonid A., Li, Mo, Mehta, Apurva, Takeuchi, Ichiro

“…Active learning—the field of machine learning (ML) dedicated to optimal experiment design—has played a part in science as far back as the 18th century when…”
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Machine learning for alloys by Hart, Gus L. W., Mueller, Tim, Toher, Cormac, Curtarolo, Stefano

“…Alloy modelling has a history of machine-learning-like approaches, preceding the tide of data-science-inspired work. The dawn of computational databases has…”
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XtalOpt Version r12: An open-source evolutionary algorithm for crystal structure prediction by Avery, Patrick, Toher, Cormac, Curtarolo, Stefano, Zurek, Eva

“…Version 12 of XtalOpt, an evolutionary algorithm for crystal structure prediction, is now available for download from the CPC program library or the…”
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High-entropy high-hardness metal carbides discovered by entropy descriptors by Sarker, Pranab, Harrington, Tyler, Toher, Cormac, Oses, Corey, Samiee, Mojtaba, Maria, Jon-Paul, Brenner, Donald W., Vecchio, Kenneth S., Curtarolo, Stefano

“…High-entropy materials have attracted considerable interest due to the combination of useful properties and promising applications. Predicting their formation…”
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All The Catalytic Active Sites of MoS2 for Hydrogen Evolution by Li, Guoqing, Zhang, Du, Qiao, Qiao, Yu, Yifei, Peterson, David, Zafar, Abdullah, Kumar, Raj, Curtarolo, Stefano, Hunte, Frank, Shannon, Steve, Zhu, Yimei, Yang, Weitao, Cao, Linyou

“…MoS2 presents a promising low-cost catalyst for the hydrogen evolution reaction (HER), but the understanding about its active sites has remained limited. Here…”
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Nanograined Half-Heusler Semiconductors as Advanced Thermoelectrics: An Ab Initio High-Throughput Statistical Study by Carrete, Jesús, Mingo, Natalio, Wang, Shidong, Curtarolo, Stefano

“…Nanostructuring has spurred a revival in the field of direct thermoelectric energy conversion. Nanograined materials can now be synthesized with higher figures…”
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How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids by Legrain, Fleur, Carrete, Jesús, van Roekeghem, Ambroise, Curtarolo, Stefano, Mingo, Natalio

“…Computing vibrational free energies (F vib) and entropies (S vib) has posed a long-standing challenge to the high-throughput ab initio investigation of finite…”
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Phase stability and mechanical properties of novel high entropy transition metal carbides by Harrington, Tyler J., Gild, Joshua, Sarker, Pranab, Toher, Cormac, Rost, Christina M., Dippo, Olivia F., McElfresh, Cameron, Kaufmann, Kevin, Marin, Eduardo, Borowski, Lucas, Hopkins, Patrick E., Luo, Jian, Curtarolo, Stefano, Brenner, Donald W., Vecchio, Kenneth S.

“…Twelve different equiatomic five-metal carbides of group IVB, VB, and VIB refractory transition metals are synthesized via high-energy ball milling and spark…”
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Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites by Tang, Yinglu, Gibbs, Zachary M., Agapito, Luis A., Li, Guodong, Kim, Hyun-Sik, Nardelli, Marco Buongiorno, Curtarolo, Stefano, Snyder, G. Jeffrey

“…Filled skutterudites R x Co 4 Sb 12 are excellent n-type thermoelectric materials owing to their high electronic mobility and high effective mass, combined…”
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Finding Unprecedentedly Low-Thermal-Conductivity Half-Heusler Semiconductors via High-Throughput Materials Modeling by Carrete, Jesús, Li, Wu, Mingo, Natalio, Wang, Shidong, Curtarolo, Stefano

“…The lattice thermal conductivity (κω ) is a key property for many potential applications of compounds. Discovery of materials with very low or high κω remains…”
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Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints by Isayev, Olexandr, Fourches, Denis, Muratov, Eugene N, Oses, Corey, Rasch, Kevin, Tropsha, Alexander, Curtarolo, Stefano

“…As the proliferation of high-throughput approaches in materials science is increasing the wealth of data in the field, the gap between accumulated-information…”
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The AFLOW Library of Crystallographic Prototypes: Part 1 by Mehl, Michael J., Hicks, David, Toher, Cormac, Levy, Ohad, Hanson, Robert M., Hart, Gus, Curtarolo, Stefano

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High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model by Toher, Cormac, Plata, Jose J., Levy, Ohad, de Jong, Maarten, Asta, Mark, Nardelli, Marco Buongiorno, Curtarolo, Stefano

“…The quasiharmonic Debye approximation has been implemented within the AFLOW and Materials Project frameworks for high-throughput computational materials…”
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The high-throughput highway to computational materials design by Curtarolo, Stefano, Hart, Gus L. W., Nardelli, Marco Buongiorno, Mingo, Natalio, Sanvito, Stefano, Levy, Ohad

“…High-throughput computational approaches combining thermodynamic and electronic-structure methods with data mining and database construction are increasingly…”
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