Dichte-Funktional-Theorie

Berechnung in der Materialwissenschaft und Werkstofftechnik

Dichte-Funktional-Theorie

Die Dichte-Funktional-Theorie (DFT) stellt einen wichtigen theoretischen Ansatz dar, um Elektronendichten in Vielteilchensystemen zu beschreiben. Sie ermöglicht die Berechnung von Materialeigenschaften auf atomarer Ebene und ist somit ein Grundpfeiler in Quantenchemie und Festkörperphysik.

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Interoperable workflows for the discovery of battery cathode materials

Steensen, S.K. (Speaker)¹

Generative Adversarial Networks for Generation of Synthetic High Entropy Alloys

Gregores Coto, A. (V)¹

3. Fachtagung Werkstoffe und Additive Fertigung

Multiscale modeling of crystal plasticity in tube drawing process of aluminum

Khani, S. (Speaker)¹; Palkowski, H.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

Synthesis and characterization of metal sulfide nanoribbons on graphene by self-assembly of inorganic ions

Zhang, X. (Speaker)¹; Anggara, K.¹; Srot, V.¹; Wu, X.¹; van Aken, P.A.¹; Kern, K.¹

FEMS EUROMAT 2023

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

(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

Beliebt

(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

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

Highlight Lecture

Ab initio approach to compute magnetic Gibbs free energies and phase transitions using magnetically constrained supercells

Mendive Tapia, E. (Speaker)¹; Blügel, S.¹; Essing, N.¹; Hickel, T.²; Neugebauer, J.²; Staunton, J.B.³; Zeller, R.¹

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

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

AI-guided computational identification of 2D materials for energy

Er, S. (Speaker)¹

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

Interoperable workflows for the discovery of battery cathode materials

Steensen, S.K. (Speaker)¹

Generative Adversarial Networks for Generation of Synthetic High Entropy Alloys

Gregores Coto, A. (V)¹

3. Fachtagung Werkstoffe und Additive Fertigung

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

Atomistic analysis of volume changes in tungsten-bronze-type compounds A$\mathrm{_x}$FeF$\mathrm{_3}$ during intercalation of A cations (A=Li, Na, K)

Baumann, A.F. (Speaker)¹; Mutter, D.²; Urban, D.F.²; Vogt, A.³; Geßwein, H.³; Chable, J.³; Binder, J.³; Elsässer, C.¹

FEMS EUROMAT 2023

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

Ab initio study of the photocatalytic nitrogen reduction reaction on Ru-TiO$_2$ clusters

Žibert, T. (Speaker)¹; Huš, M.¹; Likozar, B.¹

FEMS EUROMAT 2023

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

Rational Heteogeneous 3D/2D Nanostructured Electrocatalyst Design for Water Splitting by Boosting Ion Transport

Choi, H. (Speaker)¹

Atomistic Design of Valleytronic Heterointerfaces

Hartman, S. (Speaker)¹; Pilania, G.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

Influence of impurity atoms on the hydrogen diffusion into ruthenium

Gebhardt, J. (Speaker)¹

Highlight Lecture

Influence of magnetic disorder on screw dislocations from first principle calculations

casillas-trujillo, l. (Speaker)¹; Alling, B.²

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

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

Oral-Poster-Presentation

Partitioning of transition metals to the $\gamma$ and $\gamma'$ phase of Co-based superalloys

Forti, M. (Speaker)¹; Drautz, R.¹; Förner, A.²; Hammerschmidt, T.¹; Köbrich, M.²; Neumeier, S.²; Pietka, I.¹

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

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

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

Sagar, S. (Speaker)¹; Dey, P.¹

Highlight Lecture

Modeling the group-IV induced proximity effects on epitaxial graphene

Gemming, S. (Speaker)¹; Peña Unigarro, A.D.¹; Ghosal, C.¹; Tegenkamp, C.¹; Seemann, L.¹; Stopp, S.¹; Hentschel, M.¹

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

Highlight Lecture

First-principles study of hydrogen enhanced decohesion in ferritic steel grain boundaries

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

Exploration of P3-type layered oxides for rechargeable potassium-ion batteries

Barpanda, P. (Speaker)¹

FEMS EUROMAT 2023

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

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

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