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

Materials Modelling, Simulation and Data

Metall- & Materialphysik

Kontaktmechanik

molekulardynamische Simulationen

atomistisches Modell

Molekulardynamik

Interatomare Potentiale

Dichtefunktionaltheorie

Rasterkraftmikroskopie und nanomechanische Methoden

ab-initio Berechnungen

Atomare Simulation

Deformationsmechanismen

Phasendiagramme

interatomare Potenziale

Nanoindentation

Phasenstabilität

Reibungsreduktion

Thermodynamische Eigenschaften

Verformungsmechanismus

maschinen-gelerntes Potenzial

Korngrenzensegregation

polykristallines Material

Schnittstelleneffekte

Molekulardynamik-Simulation

Zwillingsgrenzen

Ab-initio-Simulationen

maschinelles Lernen

mikrostrukturelle Evolution

Mikrostrukturmechanik

Feststoffschmiermittel

Antiphase-Grenzflächen

Maschinelles Lernpotenzial

Monte-Carlo-Simulationen

Ab Initio Molekulardynamik

Neue Inhalte

Tagung & Ausstellung

23. - 25.06.2026

Kassel & online

Quantum chemical insight to passive layer formation and break down mechanisms in ferritic stainless steels

Jamebozorgi, V. (Speaker)¹

FEMS EUROMAT 2023

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

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

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

Simulation of shock waves in Fe and Fe-C using molecular dynamics

Luu, H.-T. (Speaker)¹; Merkert (geb. Gunkelmann), N.¹; Thuermer, D.¹

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

Tagung & Ausstellung

18. - 19.11.2025

Bochum & online

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

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

Beliebte Inhalte

Atomic-scale friction study: Underpotential deposition (UPD) of silver on I-modified Au(111) in aprotic electrolyte

Park, I. (Speaker)¹; Baltruschat, H.¹

Friction 2021 - European Symposium on Friction, Wear and Wear Protection

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

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

Role of chemical short-range order and lattice distortions on the strength of fcc VCoNi concentrated solid solution alloys: an atomistic simulation study

Esfandiarpour, A. (Speaker)¹; Alvarez-Donado, R.¹; Papanikolaou, S.¹; Alava, M.¹

FEMS EUROMAT 2023

Oral-Poster-Presentation

Atomistic simulations of diffusion-based properties in Ni

Smirnova, D. (Speaker)¹; Bitzek, E.¹

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

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

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

Atomistic modeling of WC(solid)-Co(liquid) interface using classical molecular dynamics

Nourazar, M. (Speaker)¹; Korzhavyi, P.¹

Deformation mechanisms of grain boundary complexions under shear

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

Quantum chemical insight to passive layer formation and break down mechanisms in ferritic stainless steels

Jamebozorgi, V. (Speaker)¹

FEMS EUROMAT 2023

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

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

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

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

Understanding dry friction of polymers by atomistic simulation

Fritz, S. (Speaker)¹

Friction 2021 - European Symposium on Friction, Wear and Wear Protection

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

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

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

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

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

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

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

Structural lubricity in the high temperature regime

Cihan, E. (Speaker)¹; Dietzel, D.²; Schirmeisen, A.²

Friction 2021 - European Symposium on Friction, Wear and Wear Protection

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

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

Grain boundary motion in polycrystals by molecular dynamics simulations

Bizana, G.¹; Barrales, L. (Speaker)¹

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

Starikov, S. (Speaker)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

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