Dichte-Funktional-Theorie

Computergestützte Berechnungen in der Werkstoffentwicklung

Dichte-Funktional-Theorie

Dichte-Funktional-Theorie ist ein quantenmechanisches Verfahren zur Berechnung der Elektronenstruktur kondensierter Materie. Sie ersetzt die Vielteilchenwellenfunktion durch die Elektronendichte und verwendet Approximationsfunktionen für den Austausch-Korrelations-Term. In der Werkstoffwissenschaft liefert sie fundamentale Größen wie Bindungsenergien, Gitterkonstanten, Defektbildungsenergien, Diffusionsbarrieren sowie elastische und elektronische Eigenschaften.

Verwandte Tags

Maschinenlernen

Materials Modelling, Simulation and Data

Metall- & Materialphysik

Interatomare Potentiale

atomistische Simulationen

Hochtemperaturstabile Mikro- und Nanomaterialien

Phasenübergänge

metallische Werkstoffe

Dichtefunktionaltheorie

Werkstoffe der Energietechnik

Nichteisenmetalle

Molekulardynamik

Wärmebehandlung

Thermodynamik, Kinetik und Konstitution der Werkstoffe

Maschinelles Lernpotenzial

Schutzbeschichtungen

Ab-initio-Simulationen

DFT-Simulationen

Merkmalsauswahl

Hochdurchsatz-Experimentierung

Transmissions-Elektronenmikroskop

DFT Berechnungen

Generatives Modell

Finite-Elemente-Methode

maschinelles Lernen

Forschung und Entwicklung

Wasserstoffversprödung

Hochentropielegierung

Bayes-Optimierung

Wasserstoffeffekte in Werkstoffen

Werkstoffentdeckung

Wasserstoffeinfang

High-Entropy-Legierungen

Festkörperbatterien

ionischer Transport

Thermodynamische Modellierung

Neue Inhalte

(U)Mapping the chemical landscape of Halide Double Perovskites.

Walterbos, L. (Speaker)¹; McEwan, A.²; Shinde, R.²; George, J.¹; Leppert, L.²

Reactivity in the gas phase and analysis of actinides using ICP-MS

Goujet, M. (Speaker)¹; Guillaumont, D.²; Quemet, A.²

EWCPS 2025 - 20th European Winter Conference on Plasma Spectrochemistry

A DFT study of hydrogen interstitial solute interaction with dislocations in nickel

Dash, S.S. (Speaker)¹; Karthikeyan, S.¹

1st Conference on Hydrogen in Materials Science and Engineering - H2 MSE

Crystallographic Control of Hydrogen Ingress in BCC-Iron: Insights from Ab-Initio Simulations

Meier, L. (Speaker)¹

1st Conference on Hydrogen in Materials Science and Engineering - H2 MSE

The interaction of hydrogen with surfaces - Atomistic und multiscale modelling for various applications

Mayrhofer, L. (Speaker)¹; Sylla, S.¹; Moras, G.¹; Moseler, M.¹

1st Conference on Hydrogen in Materials Science and Engineering - H2 MSE

Unveiling the irreproducibility of triboelectricity based on interface mechanochemistry

Fatti, G. (Speaker)¹; Ko, H.²; Jeong, C.K.³; Cho, S.B.⁴; Dini, D.¹

Data-driven multi-objective optimization of hard soft magnetic high entropy alloys

Dai, M.¹; Xie, R.¹; Zhang, Y.¹; Zhang, H. (Speaker)¹; Han, L.²

Barium Titanate Phase Transitions and Grain Boundaries Unraveled with Machine Learning Interatomic Potential

Sehrawat, A. (Speaker)¹; Rohrer, J.¹; Albe, K.¹

AI-guided computational identification of 2D materials for energy

Er, S. (Speaker)¹

Highlight Lecture

Switching Electrical Double Layer of Metal/Carbon Heterojunction Electrocatalysts for Ion Transport Control

Choi, H. (Speaker)¹

Beliebte Inhalte

Reactivity in the gas phase and analysis of actinides using ICP-MS

Goujet, M. (Speaker)¹; Guillaumont, D.²; Quemet, A.²

EWCPS 2025 - 20th European Winter Conference on Plasma Spectrochemistry

The interaction of hydrogen with surfaces - Atomistic und multiscale modelling for various applications

Mayrhofer, L. (Speaker)¹; Sylla, S.¹; Moras, G.¹; Moseler, M.¹

1st Conference on Hydrogen in Materials Science and Engineering - H2 MSE

A DFT study of hydrogen interstitial solute interaction with dislocations in nickel

Dash, S.S. (Speaker)¹; Karthikeyan, S.¹

1st Conference on Hydrogen in Materials Science and Engineering - H2 MSE

Plenary Lecture

Large-scale machine-learning assisted discovery and characterization of materials

Marques, M.A.L. (Speaker)¹

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

Design of Transition Metal Carbonitride Superlattice Thin Film Systems and Its Influence on Material Properties

Schmid, B. (Speaker)¹; Koutna, N.¹; Schöngruber, T.¹; Wojcik, T.¹; Bühler-Paschen, S.¹; Kolozsvari, S.²; Mayrhofer, P.H.¹

FEMS EUROMAT 2023

Synergistic Metal-Oxide Interactions for Designing High-Performance Electrocatalysts

Kim, B.-H. (Speaker)¹

Highlight Lecture

Dealloying of Biocompatible β-TiCuZr surfaces: An ab initio and experimental approach

Tiwari, K. (Speaker)¹; Nousia, M.E.²; Fernandez, N.³; Gebert, A.³; Rizzi, P.¹; Lekka, C.²

FEMS EUROMAT 2023

Crystallographic Control of Hydrogen Ingress in BCC-Iron: Insights from Ab-Initio Simulations

Meier, L. (Speaker)¹

1st Conference on Hydrogen in Materials Science and Engineering - H2 MSE

Multiscale modeling of crystal plasticity in tube drawing process of aluminum

Khani, S. (Speaker)¹; Palkowski, H.¹

First principal investigations of structural stability and thermodynamic properties of Ti2AlM based O-phases (M = V, Nb, Ta, Mo, W)

Heidari Pebdani, Z. (Speaker)¹; Janisch, R.²; Pyczak, F.¹

Barium Titanate Phase Transitions and Grain Boundaries Unraveled with Machine Learning Interatomic Potential

Sehrawat, A. (Speaker)¹; Rohrer, J.¹; Albe, K.¹

Highlight Lecture

A novel approach for developing interatomic potentials in magnetic materials

Toda-Caraballo, I. (Speaker)¹; Wróbel, J.²; Nguyen-Manh, D.³

FEMS EUROMAT 2023

Characterising compositional and microstructural effects on precipitation hardening in nickel and cobalt base superalloys

Vorontsov, V. (Speaker)¹; Hasan, H.²; Haynes, P.²; Mlkvik, P.³

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

Atomistic Insights into Hydrogen Trapping and Diffusion in Precipitation - Hardened Steels

Sagar, S. (Speaker)¹; Dey, P.¹

Theoretical and experimental investigation of deformation in Immm-Ni2(Cr,Mo,W) strengthened HAYNES® 244® alloy

Mann, T. (Speaker)¹; Fahrmann, M.²; Titus, M.¹

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

Data-driven multi-objective optimization of hard soft magnetic high entropy alloys

Dai, M.¹; Xie, R.¹; Zhang, Y.¹; Zhang, H. (Speaker)¹; Han, L.²

Generative Adversarial Networks for Generation of Synthetic High Entropy Alloys

Gregores Coto, A. (V)¹

3. Fachtagung Werkstoffe und Additive Fertigung

DFT prediction of a new inversion boundary structure in Sb‐doped ZnO

Ribić, V. (Speaker)¹; Rečnik, A.¹; Komelj, M.¹; Kokalj, A.¹; Branković, Z.²; Zlatović, M.³; Branković, G.²

FEMS EUROMAT 2023

Investigation of high entropy alloys as thermoelectric materials by density functional theory

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

FEMS EUROMAT 2023

Experiment informed phase field model of Yttria stabilized Zirconia

Poudel, S. (Speaker)¹; Timofiejczuk, A.¹; Bialas, O.¹; Kunwar, A.¹

FEMS EUROMAT 2023

Automated ab initio-accurate atomistic simulations of fcc dislocations

Mismetti, L. (Speaker)¹; Hodapp, M.L.²

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

Design of L12 precipitate compositions for strength in (Co,Ni)3(Al,W,Ta)

Kube, S. (Speaker)¹; Pollock, T. (Speaker)¹; Vamsi, K.V. (Speaker)¹

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

(U)Mapping the chemical landscape of Halide Double Perovskites.

Walterbos, L. (Speaker)¹; McEwan, A.²; Shinde, R.²; George, J.¹; Leppert, L.²

Influence of impurity atoms on the hydrogen diffusion into ruthenium

Gebhardt, J. (Speaker)¹

Unveiling effects of phase transition and atomic defects of Raney nickel on hydrogen evolution reaction for water electrolysis: A density functional theory study

Kim, K. (Speaker)¹; Cho, H.-S.¹; Kim, B.-H.¹; Park, J.H.²

Atom level description of nitrogen-containing coating deposited on Al-based surfaces – experiment versus atomistic simulations

Trybula, M. (Speaker)¹; Korzhavyi, P.²; Marchewka, J.³; Mitoraj-Królikowska, M.³; Sypień, A.¹; Wojewoda-Budka, J.¹; Żydek, A.¹

FEMS EUROMAT 2023

AI-guided computational identification of 2D materials for energy

Er, S. (Speaker)¹

Highlight Lecture

Switching Electrical Double Layer of Metal/Carbon Heterojunction Electrocatalysts for Ion Transport Control

Choi, H. (Speaker)¹

Unveiling the irreproducibility of triboelectricity based on interface mechanochemistry

Fatti, G. (Speaker)¹; Ko, H.²; Jeong, C.K.³; Cho, S.B.⁴; Dini, D.¹

Modelling the effect of H in the formation, stabilisation and evolution of voids in polycrystalline Cu

Fotopoulos Fotis, V. (Speaker)¹; Grau-Crespo, R.²; Bodlos, R.³; Romaner, L.⁴; Shluger, A.¹

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