Výsledky vyhledávání - "Wolfe, Douglas A."

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Machine Learned Interatomic Potentials for Ternary Carbides trained on the AFLOW Database

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

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A priori procedure to establish spinodal decomposition in alloys

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

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Interfacial defect properties of high-entropy carbides: Stacking faults, Shockley partial dislocations, and a new Evans-Polanyi-Semenov relation

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

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