Dichtefunktionaltheorie

Berechnung in der Materialwissenschaft und Werkstofftechnik

Dichtefunktionaltheorie

Die Dichtefunktionaltheorie stellt ein theoretisches Modell zur Beschreibung der elektronischen Struktur von Systemen dar. Sie ist ein unverzichtbares Werkzeug in den Materialwissenschaften, um atomare Wechselwirkungen und elektronische Eigenschaften von Festkörpern effizient zu simulieren.

Verwandte Tags

Materials Modelling, Simulation and Data

elektronische Struktur

Metall- & Materialphysik

Maschinenlernen

Funktionswerkstoffe

Molekulardynamik

Dichte-Funktional-Theorie

Hochdurchsatz-Screening

Monte-Carlo-Simulationen

Werkstoffe der Energietechnik

Werkstoffinformatik

mehrskalige Modellierung

Korngrenzensegregation

Erstprinzipienrechnung

Kontaktmechanik

Interatomare Potentiale

Kristallstruktur

Koordinierung im FA Materials Modelling, Simulation und Data

Mehrobjektoptimierung

Thermodynamische Eigenschaften

elastische Eigenschaften

atomistische Simulationen

High-Entropy-Legierungen

Zwillingsgrenzen

Wasserstoffentwicklungsreaktion

molekulardynamische Simulationen

Phasenübergänge

Maschinelles Lernpotenzial

Optische Eigenschaften

Kupferausscheidungen

Verarbeitung natürlicher Sprache

ab-initio Berechnungen

Versetzungsgleiten

Phasenstabilität

Ab-initio-Simulationen

Neues

L12-gamma' phase in the Co-Ni-Al-Ti alloy system studied by DFT calculations

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

Computer simulation of physical and chemical characteristics of nanotubes formed from alkali metal and halogen

Istlyaup, A. (Speaker)¹; Myasnikova, L.¹

FEMS EUROMAT 2023

Accelerated materials informatics method for the discovery of ductile alloys

Hodapp, M. (Speaker)¹; Kovalyova, O.²; Novikov, I.¹; Shapeev, A.¹

Unraveling atomic structure details of rhombohedral twinning in antimony

Wang, H. (Speaker)¹

FEMS EUROMAT 2023

Generative Adversarial Networks for Generation of Synthetic High Entropy Alloys

Gregores Coto, A. (Speaker)¹; Precker, C.E. (Speaker)¹; Muiños Landin, S.¹

FEMS EUROMAT 2023

On the intramolecular, intermolecular and kinetic characteristics of the PBQX (X = 5, 6, 5-Cl, 5-Br, 6-Cl, 6-Br) electron donor systems and some of their complexes: a DFT approach

Romo-Gutiérrez, A. (Speaker)¹; Cisneros-García, Z.N.¹; Rodríguez-Zavala, J.G.¹

FEMS EUROMAT 2023

Charge trapping and bandgap of TiO2 nanoparticles with different shapes

Juhasz, G. (Speaker)¹

Lattice dynamics of LiNb$_{\text{1-x}}$Ta$_{\text{x}}$O$_{\text{3}}$ solid solutions

Bernhardt, F. (Speaker)¹; Kapp, A.¹; Gharat, S.²; Pfeiffer, F.¹; Buschbeck, R.²; Hempel, F.²; Pashkin, O.³; Kehr, S.C.²; Rüsing, M.⁴; Sanna, S.¹; Eng, L.M.²

Development of neural network interatomic potentials for molecular dynamics: Application for martensitic nickel titanium

Jaros, P. (Speaker)¹; Sedlak, P.²; Seiner, H.²; Sestak, P.²

Efficient nitrogen reduction over single-atom catalysts based on MXenes

Singh, D. (Speaker)¹; Exner, K.¹

Beliebt

Quenched defect thermodynamics in SrSnO3-doped NaNbO3

Villa, L. (Speaker)¹; Albe, K.¹

Efficient nitrogen reduction over single-atom catalysts based on MXenes

Singh, D. (Speaker)¹; Exner, K.¹

Atomistic calculations on SiC polytype stability

Rajabzadeh, Z.¹; Halkali, C.¹; Romaner, L. (Speaker)¹

FEMS EUROMAT 2023

Precipitation of Cr-rich clusters in Fe-Cr alloys correlated with C and N solutes: first principle-based Monte Carlo simulations

Fedorov, M. (Speaker)¹; Wróbel, J.¹; London, A.²; Kurzydłowski, K.³; Fu, C.-C.⁴; Tadić, T.⁵; Dudarev, S.²; Duc Nguyen-Manh, D.²

FEMS EUROMAT 2023

Highlight Lecture

Electric hysteresis of the antiferroelectric-ferroelectric phase transition

Tan, X. (Speaker)¹; Choudhary, R.¹; Cui, J.¹; Gaur, A.¹; Hegde, C.²; Johnson, D.¹; Joshi, A.²; Liu, B.¹

Development of neural network interatomic potentials for molecular dynamics: Application for martensitic nickel titanium

Jaros, P. (Speaker)¹; Sedlak, P.²; Seiner, H.²; Sestak, P.²

DFT- and CALPHAD-informed phase-field study of microstructure evolution in Al alloys

Safi, A.R. (Speaker)¹; Mathew, E.¹; Chafle, R.¹; Klusemann, B.¹

FEMS EUROMAT 2023

Common defects in diamond lattices as instances of the general T x (e + t2) Jahn-Teller effect

Herrero-Saboya, G. (Speaker)¹; Hemeryck, A.²; Martin-Samos, L.¹; Richard, N.³

Machine Learning-Guided Discovery of Enhanced High Entropy Alloys through Advances Ab-Initio Approaches

Moitzi, F. (Speaker)¹; Hodapp, M.¹; Peil, O.¹; Romaner, L.²; Ruban, A.¹

Hydrogen solution in a TiNbZr medium-entropy alloy

Wu, C. (Speaker)¹; Gong, Y.¹; Ma, Y.¹; Raabe, D.¹

Ab initio study on novel precipitate-matrix interfaces in Al-Sc based alloys

Saikia, U. (Speaker)¹; Hickel, T.²; Shanmugam, S.³; V. Divinski, S.⁴; Wilde, G.⁴

L12-gamma' phase in the Co-Ni-Al-Ti alloy system studied by DFT calculations

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

Accurate band gaps and optical spectra of halides and oxides from a non-empirical, localization based optimal tuning of a screened range-separated hybrid functional

Ohad, G. (Speaker)¹; Gant, S.E.²; Wing, D.¹; Haber, J.B.²; Camarasa-Gómez, M.¹; Cohen, A.V.¹; Sagredo, F.²; Ramasubramaniam, A.³; Filip, M.R.⁴; Neaton, J.B.²; Kronik, L.¹

FEMS EUROMAT 2023

Atomistic simulation of the collective carbon motion during the martensite aging

Huang, L. (Speaker)¹; Maugis, P.²

FEMS EUROMAT 2023

Highlight Lecture

Accurate thermodynamic properties with direct upsampling: Application to elements from group IV, V and VI

Forslund, A. (Speaker)¹; Grabowski, B.¹; Jung, J.H.¹; Srinivasan, P.¹

FEMS EUROMAT 2023

Hydrogen trapping at coherent Fe/Cu interfaces

Hammer, P. (Speaker)¹; Galler, M.²; Militzer, M.³; Razumovskiy, V.¹; Scheiber, D.¹

Deformation mechanisms rationalisation to design for creep resistance in polycrystalline Ni-based superalloys

Barba, D. (Speaker)¹; Egan, A.²; Gong, Y.³; Mazanova, V.²; Mills, M.J.²; Reed, R.C.¹; Tang, Y.¹; Utada, S.¹

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

DFT-based machine learning potentials for modelling of Ta-Ti-V-W alloys

Wróbel, J. (Speaker)¹; Goryaeva, A.²; Marinica, M.-C.²; Nguyen-Manh, D.³; Sobieraj, D.¹

FEMS EUROMAT 2023

First-principles modelling of the electronic and excited state structure of heterogenous halide perovskites

Leppert, L. (Speaker)¹

FEMS EUROMAT 2023

First-principles calculations of cobalt-based superalloys

Tang, Y. (Speaker)¹; Li, C.²; Li, W.²; Lu, S.²; Pyczak, F.¹; Vitos, L.²

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

Ab-initio informed thermodynamic modeling and uncertainty quantification in metallic alloys

Spitaler, T. (Speaker)¹; Romaner, L.¹

FEMS EUROMAT 2023

Effects of alloying on the interface energy of the γ’’ in nickel-base superalloys

Ngo-Dinh, B.-N. (Speaker)¹; Bäker, M.¹; Rösler, J.¹

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

First-principles study of H and C segregation at grain boundaries in ferritic steels

Azocar Guzman, A. (Speaker)¹; Janisch, R.²

FEMS EUROMAT 2023

Density of states as feature for machine learning grain boundary segregation

Dösinger, C. (Speaker)¹; Hammerschmidt, T.²; Peil, O.³; Scheiber, D.³; Romaner, L.¹

FEMS EUROMAT 2023

Efficient Computational Design of 2D van der Waals Heterostructures with density functional theory and machine learning

Choudhary, K. (Speaker)¹

DFT investigation of the effect of spin-orbit coupling and strains on the electronic and thermoelectric properties of Ge2Sb2Te5

Tian, J. (Speaker)¹; BOULET, P.¹; RECORD, M.-C.¹

Computer simulation of physical and chemical characteristics of nanotubes formed from alkali metal and halogen

Istlyaup, A. (Speaker)¹; Myasnikova, L.¹

FEMS EUROMAT 2023

Designing strength of interfaces and boundaries

Holec, D. (Speaker)¹; Gehringer, D.¹; Koutná, N.²; Löfler, L.³; Mayrhofer, P.²

Generating a FAIR crystal-structure database with the AiiDA informatics infrastructure

Bercx, M. (Speaker)¹; Huber, S.²; Eimre, K.³; Nascimento, G.³; Hörmann, N.⁴; Pizzi, G.¹; Marzari, N.¹

Atomic-scale modeling of CO2RR on g-C3N4 with varying Fermi level

You, Y. (Speaker)¹; Choi, H.¹

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