Atomistik

Atome als fundamentale Bausteine der Materie

Computergestützte Berechnungen in der Werkstoffentwicklung

Modellierung in der Werkstofftechnik

Atomistik

Atomistik umfasst rechnerische und experimentelle Betrachtungen auf atomarer Skala, etwa Dichtefunktionaltheorie, Molekulardynamik und atomare Auflösungsexperimente. Ziel ist Verständnis von Bindungen, Defekten, Kinetiken und Übergängen zur Vorhersage makroskopischer Materialeigenschaften.

Verwandte Tags

atomistische Simulationen

Kontaktmechanik

Interatomare Potentiale

Mikrostrukturmechanik

Simulationsplattformen und Interoperabilität

metallische Werkstoffe

Materialkundliche Aspekte der Tribologie und der Endbearbeitung

3D Materials Data

Metall- & Materialphysik

Materials Modelling, Simulation and Data

Phasenfeldmodellierung

Rasterkraftmikroskopie und nanomechanische Methoden

molekulardynamische Simulationen

atomistisches Modell

Thermodynamik, Kinetik und Konstitution der Werkstoffe

Molekulardynamik

Maschinenlernen

Dichtefunktionaltheorie

Molekulare Dynamik

Thermoprozesstechnik

Künstliche Intelligenz

Phasenübergänge

Werkstoffverhalten unter mechanischer Beanspruchung

Phase Transformationen

Funktionalisierung von Oberflächen mittels Mikro/Nano Strukturierungsverfahren

Atomare Simulation

Polymerwerkstoffe

Materialermüdung

Nanoindentation

Dichte-Funktional-Theorie

Werkstofftechnik Stahl

Mikrostrukturcharakterisierung im Rasterelektronenmikroskop (EBSD)

Intermetallische Phasen

Quantitative Gefügeanalyse

Material- & Werkstoffkenntnisse

Oberflächenrauhigkeit

Neue Inhalte

Tagung & Ausstellung

31.08. - 03.09.2026

Kassel & online

Application of the stress function method on HEXRD data for analyzing phase specific stresses in plastically deformed duplex stainless steel

Simon, N.¹; Gibmeier, J. (Speaker)¹; Blankenburg, M.²; Lienert, U.²

Residual stress determination in a quenched cast aluminium alloy using a conical slit cell

Canelo-Yubero, D. (Speaker); Maawad, E.; Staron, P.

Transformation-Induced Residual Stresses in Low-Carbon Bainitic Steels: A Phase-Field Study

Nerella, D.K. (Speaker); Muhammad, A.A.; Shchyglo, O.; Steinbach, I.

Combined experimental and numerical investigation of laser shock peening for fatigue crack retardation in additively manufactured aluminum alloy sheets

Pöltl, D. (Speaker)¹; Bolsinger, M.²; Kashaev, N.²; Klusemann, B.¹

Plenary Lecture

Locally resolved characterization of principal stress directions in additive manufacturing

Gaudez, S. (Speaker)¹; Vicente Alvarez, M.A.²; Bridger, A.³; Kelleher, J.³; Kockelmann, W.³; Waite, R.³; Van Petegem, S.¹; Malamud, F.¹

Bridging Scales: From Lattice Strains to Industrial Sheet Metal Forming of Dual-Phase Steels

Walz, E. (Speaker); Maier, L.; Rebelo-Kornmaier, J.; Hofmann, M.

The investigation of residual stress distribution in metal-CFRP hybrid structures produced by the developed fiber pre-tensioning tool concept

Irmak, H. (Speaker); Marten, T.; Tröster, T.

Formation of phase change induced compressive residual stresses in additively manufactured M789 tool steel

Tacq, J. (Speaker)¹; Gallego-Bordallo, F.²; Ordnung, D.³

Residual stresses in Al parts with complex geometries produced by laser powder bed fusion

Nielsen, M.-A. (Speaker)¹; Bodner, S.²; Keckes, J.²; Abreu Faria, G.¹; Staron, P.¹

Beliebte Inhalte

Molecular dynamics simulations of solid-state diffusion bonding at Al-Cu interfaces

Luu, H.-T. (Speaker)¹; Merkert, N.¹

MaterialsWeek 2025

Glass Synthesis in the Digital Age (“GLASAGENT”)

Fotheringham, U.¹; to Baben, M.²; de Carmargo, A.³; Deubener, J.⁴; Hickel, T.³; Janssen, J.⁵; Müller, R.⁴; Sierka, M.⁶; Pfeifer, L.⁷; Talirz, L. (Speaker)¹; Teepe, F.⁸; Thurow, K.⁹; Vu, A.-T.¹°; Wondraczek, L.⁶

MaterialsWeek 2025

Adsorption and Inactivation of SARS-CoV-2 on TiO2 Anatase Surfaces

Kohantorabi, M.¹; Ugolotti, A.²; Sochor, B.¹; Roessler, J.³; Wagstaffe, M.⁴; Meinhardt, A.⁴; Beck, E.E.⁴; Dolling, D.S.⁴; Garcia, M.B.⁴; Creutzburg, M.⁴; Keller, T.F. (Speaker)¹; Schwartzkopf, M.⁴; Vayalil, S.K.⁴; Thuenauer, R.⁵; Guédez, G.⁶; Löw, C.⁶; Ebert, G.⁷; Protzer, U.⁷; Hammerschmidt, W.³; Zeidler, R.³; Roth, S.V.¹; Di Valentin, C.²; Stierle, A.⁴; Noei, H.⁴

8th BioMAT 2025 - Symposium on Biomaterials and Related Areas

Machine-learning interatomic potentials for solid-state precipitation in metallic alloys

Piersante, L. (Speaker)¹; Natarajan, A.R.¹

Machine Learning and ab initio molecular dynamics insights into mechanical properties of diborides

Lin, S. (Speaker)¹; Sangiovanni, D.G.²; Hultman, L.²; Mayrhofer, P.H.¹; Koutná, N.¹

FEMS EUROMAT 2023

Machine learning plasticity model for nanoporous gold trained from atomistic data

Hartmaier, A. (Speaker)¹; Mathesan, S.²; Mordehai, D.²; Shoghi, R.³

Toward Reliable Structured Data Extraction in Materials Science: Evaluating Large Language Models

Akhoundi, E. (Speaker)¹; Azócar Guzmán, A.¹; Sandfeld, S.¹

Coupling of the LS-APGD Microplasma and Orbitrap Mass Spectrometry: Isotope Ratio Mass Spectrometry Without Chromatography

Marcus, R.K. (Speaker)¹; Goodwin, J.¹; Shrestha, S.¹; Lang, D.¹

EWCPS 2025 - 20th European Winter Conference on Plasma Spectrochemistry

Exploring Graph Neural Networks for Drug Molecule Lipophilicity Prediction

Kumar, S. (Speaker)¹; Bande, A.¹

Bridging scales by coupling potentials

Rosenberger, D. (Speaker)¹; Benner, P.¹; George, J.¹

Keynote Lecture

Advancing lubricants and solid interfaces by first principles materials design

Righi, M.C. (Speaker)¹

FEMS EUROMAT 2023

Amorphous aluminum oxide thin films and their remarkable plasticity

Mathews, N.G. (Speaker)¹; Frankberg, E.J.¹; Lambai, A.¹; Fonzo, F.D.²; Levänen, E.¹; Mohanty, G.¹

In-Situ TEM study on antiphase boundaries` formation in B2 FexAl1-x alloys

Hillel, G. (Speaker)¹; Edry, I.²; Fuks, D.¹; Galaeva, E.¹; Meshi, L.¹; Pinkas, M.²

FEMS EUROMAT 2023

Highlight Lecture

Atomic-level insights into the structures and properties of nitride coatings

Zhang, Z. (Speaker)¹; Chen, Z.¹

FEMS EUROMAT 2023

The infamous fluorinated carbon materials in tribology: a journey to the atomic-scale origins of their unique properties

Moras, G. (Speaker)¹

6th European Symposium on Friction, Wear and Wear Protection - Friction 2024

How interfaces dictate plasticity in nanolamellar alloys: An atomistic investigation using lamellar TiAl as a case study

Chauniyal, A. (Speaker)¹; Janisch, R.¹

Simulation of adhesive wear mechanisms at the nanoscale and an approach towards mesoscale models

Brink, T. (Speaker)¹; Frérot, L.²; Milanese, E.³; Molinari, J.-F.⁴

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

Structure and mobility of twin boundaries in Ni-Ti Shape-Memory Alloys revealed by atomistic simulations and crystallographic theory

La Rosa, L. (Speaker)¹; Maresca, F.¹

FEMS EUROMAT 2023

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

Combining DFT and CALPHAD for the investigation of atomic ordering in the fcc Ni-33 at.%Cr model alloy

Huang, L. (Speaker)¹; Brimbal, D.²; Schuler, T.¹; Soisson, F.¹

FEMS EUROMAT 2023

From 2D islands to ripples formation; a multiscale simulation of homo epitaxy Cu on Cu(001) under GLAD growth conditions

Mastail, C. (Speaker)¹; Abadias, G.¹; Furgeaud, C.¹; Michel, A.¹; Nita, F.²

Keynote Lecture

Hydrogen induced strengthening of iron: insights from atomistics

Shah, V.¹; Csányi, G.²; van der Giessen, E.¹; Maresca, F. (Speaker)¹

FEMS EUROMAT 2023

Disordering complexion transition of grain boundaries: Impact on diffusion and mobility characteristics

Starikov, S. (Speaker)¹

Highlight Lecture

Interaction of Hydrogen/ Deuterium with defects in Dual Phase Steels

Saksena, A. (Speaker)¹; Sun, B.¹; Dong, X.¹; Khanchandani, H.¹; Raabe, D.¹; Gault, B.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

Deformation mechanisms of grain boundary complexions under shear

Pemma, S. (Speaker)¹; Janisch, R.²; Dehm, G.¹; Brink, T.¹

FEMS EUROMAT 2023

Ontologies for defects in crystals and computational samples

Azocar Guzman, A. (Speaker)¹; Menon, S.²; Hofmann, V.¹; Hickel, T.²; Sandfeld, S.¹

Fachausschuss Materials Modelling, Simulation and Data

Atomistic Simulations of Dislocation – Precipitate Interactions in Model Ni-based Superalloys

Bitzek, E. (Speaker)¹

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

Ontologies for defects in crystals: application in atomistic simulations

Azocar Guzman, A. (Speaker)¹; Menon, S.²; Hofmann, V.¹; Hickel, T.³; Sandfeld, S.¹

© 2026