Zobrazeno 1 - 10
of 391
pro vyhledávání: '"Curtarolo, P"'
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Autor:
Evans, Matthew L., Bergsma, Johan, Merkys, Andrius, Andersen, Casper W., Andersson, Oskar B., Beltrán, Daniel, Blokhin, Evgeny, Boland, Tara M., Balderas, Rubén Castañeda, Choudhary, Kamal, Díaz, Alberto Díaz, García, Rodrigo Domínguez, Eckert, Hagen, Eimre, Kristjan, Montero, María Elena Fuentes, Krajewski, Adam M., Mortensen, Jens Jørgen, Duarte, José Manuel Nápoles, Pietryga, Jacob, Qi, Ji, Carrillo, Felipe de Jesús Trejo, Vaitkus, Antanas, Yu, Jusong, Zettel, Adam, de Castro, Pedro Baptista, Carlsson, Johan, Cerqueira, Tiago F. T., Divilov, Simon, Hajiyani, Hamidreza, Hanke, Felix, Jose, Kevin, Oses, Corey, Riebesell, Janosh, Schmidt, Jonathan, Winston, Donald, Xie, Christen, Yang, Xiaoyu, Bonella, Sara, Botti, Silvana, Curtarolo, Stefano, Draxl, Claudia, Cobas, Luis Edmundo Fuentes, Hospital, Adam, Liu, Zi-Kui, Marques, Miguel A. L., Marzari, Nicola, Morris, Andrew J., Ong, Shyue Ping, Orozco, Modesto, Persson, Kristin A., Thygesen, Kristian S., Wolverton, Chris, Scheidgen, Markus, Toher, Cormac, Conduit, Gareth J., Pizzi, Giovanni, Gražulis, Saulius, Rignanese, Gian-Marco, Armiento, Rickard
Publikováno v:
Digital Discovery, 2024, 3, 1509-1533
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials and chemical
Externí odkaz:
http://arxiv.org/abs/2402.00572
Autor:
Eckert, Hagen, Divilov, Simon, Mehl, Michael J., Hicks, David, Zettel, Adam C., Esters, Marco, Campilongo, Xiomara, Curtarolo, Stefano
The AFLOW Library of Crystallographic Prototypes has been updated to include an additional 683 entries, which now reaches 1,783 prototypes. We have also made some changes to the presentation of the entries, including a more consistent definition of t
Externí odkaz:
http://arxiv.org/abs/2401.06875
Autor:
Roberts, Josiah, Rijal, Biswas, Divilov, Simon, Maria, Jon-Paul, Fahrenholtz, William G., Wolfe, Douglas E., Brenner, Donald W., Curtarolo, Stefano, Zurek, Eva
Large density functional theory (DFT) databases are a treasure trove of energies, forces and stresses that can be used to train machine learned interatomic potentials for atomistic modeling. Herein, we employ structural relaxations from the AFLOW dat
Externí odkaz:
http://arxiv.org/abs/2401.01852
Autor:
D'Amico, Pino, Catellani, Alessandra, Ruini, Alice, Curtarolo, Stefano, Fornari, Marco, Nardelli, Marco Buongiorno, Calzolari, Arrigo
Transparent Conductors (TCs) exhibit optical transparency and electron conductivity, and are essential for many opto-electronic and photo-voltaic devices. The most common TCs are electron-doped oxides, which have few limitations when transition metal
Externí odkaz:
http://arxiv.org/abs/2312.13708
Autor:
Divilov, Simon, Eckert, Hagen, Toher, Cormac, Friedrich, Rico, Zettel, Adam C., Brenner, Donald W., Fahrenholtz, William G., Wolfe, Douglas E., Zurek, Eva, Maria, Jon-Paul, Hotz, Nico, Campilongo, Xiomara, Curtarolo, Stefano
Spinodal decomposition can improve a number of essential properties in materials, especially hardness. Yet, the theoretical prediction of the onset of this phenomenon (e.g., temperature) and its microstructure (e.g., wavelength) often requires input
Externí odkaz:
http://arxiv.org/abs/2311.10531
Autor:
Daigle, Samuel E., Curtarolo, Stefano, Fahrenholtz, William G., Maria, Jon-Paul, Wolfe, Douglas E., Zurek, Eva, Brenner, Donald W.
Using first principles calculations, {111} intrinsic stacking fault (ISF) energies in Group IVB, VB, and VIB high-entropy transition metal carbides are shown to be predictable from an optimized rule of mixtures based on the properties of the single m
Externí odkaz:
http://arxiv.org/abs/2311.00834
Autor:
Friedrich, Rico, Curtarolo, Stefano
Accurate thermodynamic stability predictions enable data-driven computational materials design. Standard density functional theory (DFT) approximations have limited accuracy with average errors of a few hundred meV/atom for ionic materials such as ox
Externí odkaz:
http://arxiv.org/abs/2310.18187
Autor:
Toher, Cormac, Curtarolo, Stefano
Many different types of phases can form within alloys, from highly-ordered intermetallic compounds, to structurally-ordered but chemically-disordered solid solutions, and structurally-disordered (i.e. amorphous) metallic glasses. The different types
Externí odkaz:
http://arxiv.org/abs/2310.16769
Autor:
Barnowsky, Tom, Curtarolo, Stefano, Krasheninnikov, Arkady V., Heine, Thomas, Friedrich, Rico
Controlling the magnetic state of two-dimensional (2D) materials is crucial for spintronic applications. By employing data-mining and autonomous density functional theory calculations, we demonstrate the switching of magnetic properties of 2D non-van
Externí odkaz:
http://arxiv.org/abs/2310.07329
Autor:
Peters, Adam B., Zhang, Dajie, Chen, Samuel, Ott, Catherine, Oses, Corey, Curtarolo, Stefano, McCue, Ian, Pollock, Tresa, Prameela, Suhas Eswarappa
Hypersonic vehicles must withstand extreme conditions during flights that exceed five times the speed of sound. These systems have the potential to facilitate rapid access to space, bolster defense capabilities, and create a new paradigm for transcon
Externí odkaz:
http://arxiv.org/abs/2309.04053