DFT Berechnungen

DFT Berechnungen

Berechnungsmethode auf Basis der Dichtefunktionaltheorie (DFT) zur Vorhersage elektronischer Strukturen und Materialeigenschaften. Diese quantenmechanischen Simulationen helfen, atomare Wechselwirkungen zu verstehen und unterstützen die Entwicklung innovativer Werkstoffe.

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Temperature dependent behaviour of structure and interfacial properties of defected graphene on Cu (111) substrate

Dybeł, A. (Speaker)¹; Pstruś, J.¹; Talapatra, A.²; Trybula, M.¹

Machine learning to accelerate the development the 3d generation CALPHAD database down to 0 Kelvin

Roslyakova, I. (Speaker)¹

Boron segregation in martensitic and tempered martensitic steels improving the resistance to hydrogen embrittlment

Hachet, G. (Speaker)¹; Ponge, D.¹; Gault, B.¹; Raabe, D.¹

FEMS EUROMAT 2023

Highlight Lecture

Exploration of hydroxy(fluoro)sulfate frameworks for Li-ion batteries

Barpanda, P. (Speaker)¹

FEMS EUROMAT 2023

Chemical ordering and magnetism in CrCoNi Medium Entropy Alloy

Ghosh, S. (Speaker)¹; Neugebauer, J.¹; Körmann, F.¹

FEMS EUROMAT 2023

NaNbO3-based antiferroelectric ceramics for energy storage

Zhang, M. (Speaker)¹; Albe, K.¹; Ding, H.¹; Egert, S.¹; Fulanović, L.¹; Hadaeghi, N.¹; Koruza, J.¹; Villa, L.¹; Zhang, H.¹; Zhao, C.¹

Interface segregation in Ni-base alloys: application of DFT data in classical and ML models and verification by experiments

Razumovskiy, V. (Speaker)¹; Ecker, W.¹; Peil, O.¹; Scheiber, D.¹

Lattice dynamics and optical response of strained LiNbO3 and LiTaO3 crystals from first principles

Pionteck, M.N. (Speaker)¹; Eng, L.²; Reitzig, S.²; Rüsing, M.²; Sanna, S.¹; Singh, E.²

Modelling Static Recrystallization as a Function of Alloying Elements in Ferritic Steels

Jechtl, T. (Speaker)¹; Kahlenberg, R.¹; Kozeschnik, E.²; Romaner, L.³; Scheiber, D.¹

Structure prediction of metal-organic framework materials via automated workflows and multiscale modeling

Mostaghimi, M. (Speaker)¹; Kozlowska, M.¹; Wenzel, W.¹

Beliebt

Structure prediction of metal-organic framework materials via automated workflows and multiscale modeling

Mostaghimi, M. (Speaker)¹; Kozlowska, M.¹; Wenzel, W.¹

Boron segregation in martensitic and tempered martensitic steels improving the resistance to hydrogen embrittlment

Hachet, G. (Speaker)¹; Ponge, D.¹; Gault, B.¹; Raabe, D.¹

FEMS EUROMAT 2023

Chemical ordering and magnetism in CrCoNi Medium Entropy Alloy

Ghosh, S. (Speaker)¹; Neugebauer, J.¹; Körmann, F.¹

FEMS EUROMAT 2023

Prediction and quantification of solute segregation (Ti, Ta, and Nb) in Cr-free NiCo-based superalloys

Tucker, V. (Speaker)¹; Matsunaga, S.¹; Titus, M.¹; Wen, D.¹

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

Machine learning to accelerate the development the 3d generation CALPHAD database down to 0 Kelvin

Roslyakova, I. (Speaker)¹

Temperature dependent behaviour of structure and interfacial properties of defected graphene on Cu (111) substrate

Dybeł, A. (Speaker)¹; Pstruś, J.¹; Talapatra, A.²; Trybula, M.¹

NaNbO3-based antiferroelectric ceramics for energy storage

Zhang, M. (Speaker)¹; Albe, K.¹; Ding, H.¹; Egert, S.¹; Fulanović, L.¹; Hadaeghi, N.¹; Koruza, J.¹; Villa, L.¹; Zhang, H.¹; Zhao, C.¹

Interface segregation in Ni-base alloys: application of DFT data in classical and ML models and verification by experiments

Razumovskiy, V. (Speaker)¹; Ecker, W.¹; Peil, O.¹; Scheiber, D.¹

Modelling Static Recrystallization as a Function of Alloying Elements in Ferritic Steels

Jechtl, T. (Speaker)¹; Kahlenberg, R.¹; Kozeschnik, E.²; Romaner, L.³; Scheiber, D.¹

Lattice dynamics and optical response of strained LiNbO3 and LiTaO3 crystals from first principles

Pionteck, M.N. (Speaker)¹; Eng, L.²; Reitzig, S.²; Rüsing, M.²; Sanna, S.¹; Singh, E.²

Highlight Lecture

Exploration of hydroxy(fluoro)sulfate frameworks for Li-ion batteries

Barpanda, P. (Speaker)¹

FEMS EUROMAT 2023

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