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Crystal structure identification with 3D convolutional neural networks with application to high-pressure phase transitions in SiO$_2$

Autor: Erhard, Linus C., Utt, Daniel, Klomp, Arne J., Albe, Karsten

Efficient, reliable and easy-to-use structure recognition of atomic environments is essential for the analysis of atomic scale computer simulations. In this work, we train two neuronal network (NN) architectures, namely PointNet and dynamic graph con

Externí odkaz: http://arxiv.org/abs/2405.05156

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Thermodynamics of vacancies in concentrated solid solutions: From dilute Ni-alloys to the Cantor system

Autor: Utt, Daniel, Stukowski, Alexander, Albe, Karsten

The vacancy concentration at finite temperatures is studied for a series of (CoCrFeMn)$_{1-x_\mathrm{Ni}}$Ni$_{x_\mathrm{Ni}}$ alloys by grand-canonical Monte-Carlo (MC) simulations. The vacancy formation energies are calculated from a classical inte

Externí odkaz: http://arxiv.org/abs/2104.02697

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The origin of jerky dislocation motion in high-entropy alloys

Autor: Utt, Daniel, Lee, Subin, Xing, Yaolong, Jeong, Hyejin, Stukowski, Alexander, Oh, Sang Ho, Dehm, Gerhard, Albe, Karsten

Publikováno v: Utt, D., Lee, S., Xing, Y. et al. The origin of jerky dislocation motion in high-entropy alloys. Nat Commun 13, 4777 (2022)

Dislocations in single-phase concentrated random alloys, including high- entropy alloys (HEAs), repeatedly encounter pinning during glide, resulting in jerky dislocation motion. While solute-dislocation interaction is well understood in conventional

Externí odkaz: http://arxiv.org/abs/2007.11489

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Experimental and theoretical study of tracer diffusion in a series of (CoCrFeMn)$_{100-x}$Ni$_x$ alloys

Autor: Kottke, Josua, Utt, Daniel, Laurent-Brocq, Mathilde, Fareed, Adnan, Gaertner, Daniel, Perriere, Loic, Rogal, Lukasz, Stukowski, Alexander, Albe, Karsten, Divinski, Sergiy V., Wilde, Gerhard

Tracer diffusion of all constituting elements is studied at various temperatures in a series of (CoCrFeMn)$_{100-x}$Ni$_x$ alloys with compositions ranging from pure Ni to the equiatomic CoCrFeMnNi high-entropy alloy. At a given homologous temperatur

Externí odkaz: http://arxiv.org/abs/2003.09474

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Flat Electronic Bands in Long Sequences of Rhombohedral-stacked Multilayer Graphene

Autor: Henck, Hugo, Avila, Jose, Aziza, Zeineb Ben, Pierucci, Debora, Baima, Jacopo, Pamuk, Betül, Chaste, Julien, Utt, Daniel, Bartos, Miroslav, Nogajewski, Karol, Piot, Benjamin A., Orlita, Milan, Potemski, Marek, Calandra, Matteo, Asensio, Maria C., Mauri, Francesco, Faugeras, Clément, Ouerghi, Abdelkarim

Publikováno v: Phys. Rev. B 97, 245421 (2018)

The crystallographic stacking order in multilayer graphene plays an important role in determining its electronic properties. It has been predicted that a rhombohedral (ABC) stacking displays a conducting surface state with flat electronic dispersion.

Externí odkaz: http://arxiv.org/abs/1708.03220

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Local segregation versus irradiation effects in high-entropy alloys: Steady-state conditions in a driven system

Autor: Koch, Leonie, Granberg, Fredric, Brink, Tobias, Utt, Daniel, Albe, Karsten, Djurabekova, Flyura, Nordlund, Kai

Publikováno v: J. Appl. Phys. 122, 105106 (2017)

We study order transitions and defect formation in a model high-entropy alloy (CuNiCoFe) under ion irradiation by means of molecular dynamics simulations. Using a hybrid Monte-Carlo/molecular dynamics scheme a model alloy is generated which is thermo

Externí odkaz: http://arxiv.org/abs/1704.02812

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