DFT

Berechnung in der Materialwissenschaft und Werkstofftechnik

Dichtefunktionaltheorie (DFT)

DFT

Die Dichtefunktionaltheorie (DFT) ist ein quantenmechanisches Berechnungsverfahren zur Untersuchung der elektronischen Struktur mehrteiliger Systeme. Sie stellt ein zentrales Werkzeug dar, um Materialeigenschaften auf atomarer Ebene vorherzusagen.

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Dislocation-mediated plasticity in the SmCo5 phase

Stollenwerk, T.¹; Ulumuddin, N. (Speaker)¹; Sun, P.-L.¹; Lee, S.-H.¹; Seehaus, M.¹; Skokov, K.²; Gutfleisch, O.²; Xie, Z.¹; Korte-Kerzel, S.¹

Fachausschuss Materials Modelling, Simulation and Data

Modelling of segregation to grain boundaries in bcc Fe-Cr alloys.

Zemla, M. (Speaker)¹; Fu, C.-C.²; Nguyen-Manh, D.³; Soisson, F.²; Wejrzanowski, T.¹; Wrobel, J.¹

DFT investigation of the electronic structure and photocatalytic performance of Janus MoSSe/Ga2SSe van der Waals heterostructures

Yang, F. (Speaker)¹; Record, M.-C.¹; Boulet, P.¹

Inverse design of materials via Bayesian optimization

Li, Z. (Speaker)¹

Conference on Artificial Intelligence in Materials Science and Engineering - AI MSE 2023

Oral-Poster-Presentation

Machine Learning-enabled Biomimetic Olfaction for Odor Discrimination and Odor Identification

Huang, S. (Speaker)¹; Croy, A.²; Cuniberti, G.¹; Ibarlucea, B.¹

Conference on Artificial Intelligence in Materials Science and Engineering - AI MSE 2023

Formation and migration of self-interstitial atoms in Fe-Ni systems

Mainguy, T. (Speaker)¹; Fu, C.-C.¹; Li, K.²; Nastar, M.¹

FEMS EUROMAT 2023

Estimation of the Deformation of the Dislocation Cores Structural Units at the Grain Boundary between Simulated and Microscopic Data

Shamseldeen Ali Alhassan, A. (Speaker)¹; Berkels, B.¹; Mathews, P.²; Zhang, S.²

FEMS EUROMAT 2023

Planar gliding and vacancy condensation: The role of dislocations in the chemomechanical degradation of layered transition metal oxides

Sadowski, M. (Speaker)¹; Albe, K.¹; Sicolo, S.²

FEMS EUROMAT 2023

Erhard Hornbogen in Stuttgart and more

Schaefer, H.-E. (Speaker)¹

Stability and properties of the L12-gamma' phase in the Co-Ni-Al-Ti-system

Pyczak, F. (Speaker)¹; Liang, Z.²; Neumeier, S.³; Rao, Z.⁴

EuroSuperalloys 2022 - 4th European Symposium on Superalloys and their Applications

Beliebt

DFT investigation of the electronic structure and photocatalytic performance of Janus MoSSe/Ga2SSe van der Waals heterostructures

Yang, F. (Speaker)¹; Record, M.-C.¹; Boulet, P.¹

Estimation of the Deformation of the Dislocation Cores Structural Units at the Grain Boundary between Simulated and Microscopic Data

Shamseldeen Ali Alhassan, A. (Speaker)¹; Berkels, B.¹; Mathews, P.²; Zhang, S.²

FEMS EUROMAT 2023

Inverse design of materials via Bayesian optimization

Li, Z. (Speaker)¹

Conference on Artificial Intelligence in Materials Science and Engineering - AI MSE 2023

Stability and properties of the L12-gamma' phase in the Co-Ni-Al-Ti-system

Pyczak, F. (Speaker)¹; Liang, Z.²; Neumeier, S.³; Rao, Z.⁴

EuroSuperalloys 2022 - 4th European Symposium on Superalloys and their Applications

Formation and migration of self-interstitial atoms in Fe-Ni systems

Mainguy, T. (Speaker)¹; Fu, C.-C.¹; Li, K.²; Nastar, M.¹

FEMS EUROMAT 2023

Dislocation-mediated plasticity in the SmCo5 phase

Stollenwerk, T.¹; Ulumuddin, N. (Speaker)¹; Sun, P.-L.¹; Lee, S.-H.¹; Seehaus, M.¹; Skokov, K.²; Gutfleisch, O.²; Xie, Z.¹; Korte-Kerzel, S.¹

Fachausschuss Materials Modelling, Simulation and Data

Modelling of segregation to grain boundaries in bcc Fe-Cr alloys.

Zemla, M. (Speaker)¹; Fu, C.-C.²; Nguyen-Manh, D.³; Soisson, F.²; Wejrzanowski, T.¹; Wrobel, J.¹

Oral-Poster-Presentation

Machine Learning-enabled Biomimetic Olfaction for Odor Discrimination and Odor Identification

Huang, S. (Speaker)¹; Croy, A.²; Cuniberti, G.¹; Ibarlucea, B.¹

Conference on Artificial Intelligence in Materials Science and Engineering - AI MSE 2023

Erhard Hornbogen in Stuttgart and more

Schaefer, H.-E. (Speaker)¹

Planar gliding and vacancy condensation: The role of dislocations in the chemomechanical degradation of layered transition metal oxides

Sadowski, M. (Speaker)¹; Albe, K.¹; Sicolo, S.²

FEMS EUROMAT 2023

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