atomistische Simulationen

Atomare Potenziale

Simulationen in der Materialwissenschaft

atomistische Simulationen

Atomistische Simulationen nutzen rechnergestützte Modelle, um das Verhalten von Atomen und Molekülen in Werkstoffen zu untersuchen. Dieser Ansatz ermöglicht detaillierte Einblicke in strukturelle Veränderungen, Defektbildungen und dynamische Prozesse auf der atomaren Ebene.

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Understanding and designing antiferroelectrics from atomistic simulations

Aramberri, H. (Speaker)¹; Cazorla, C.²; Fedorova, N.S.¹; Stengel, M.³; Íñiguez, J.¹

Advancing solid interfaces and lubricants by first principles materials design

Righi, M.C. (Speaker)¹

FEMS EUROMAT 2023

Meeting the plasticisers problem – Development of durable, eco-friendly and harmless soft materials with the help of atomistic simulation

Fritz, S. (Speaker)¹; Lehmann, M.¹

MaterialsWeek 2025

A multiscale investigation of Cu earliest growths stage layer morphology control by a multistep deposition process involving growth interrupts

Mastail, C. (Speaker)¹; Abadias, G.²; Florin, N.³; Furgeaud, C.²; Michel, A.²

Application of deep learning for identification of grain boundaries in atomistic simulation data

Jha, I.¹; Maurya, S.¹; Singh, S.¹; Gupta, A. (Speaker)¹

MaterialsWeek 2025

Modelling of segregation to grain boundaries in bcc Fe-Cr alloys.

Zemla, M. (Speaker)¹; Fu, C.-C.²; Nguyen-Manh, D.³; Soisson, F.²; Wejrzanowski, T.¹; Wrobel, J.¹

Interoperable workflows combining software tools along the process chain of materials

Hickel, T. (Speaker)¹; Janssen, J.²; Menon, S.²; Neugebauer, J.²; Roters, F.²; Saikia, U.³; Waseda, O.²

MaterialsWeek 2025

Simulation of hydrogen behaviour in metals in presence of crystal defects

Smirnova, D. (Speaker)¹; Drautz, R.²; Mrovec, M.²; Starikov, S.²

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

Unveiling the mechanisms of plastic deformation in Laves crystals

Xie, Z. (Speaker)¹; Atila, A.²; Bitzek, E.³; Chauraud, D.³; Guénolé, J.⁴; Korte-Kerzel, S.¹; Luo, W.¹; Pizzagalli, L.⁵

Fachausschuss Materials Modelling, Simulation and Data

Assessment of semi-empirical potentials of Mg and its alloys

Wang, H. (Speaker)¹; Guénolé, J.²; Korte-Kerzel, S.¹; Al-Samman, T.¹; Xie, Z.¹

Fachausschuss Materials Modelling, Simulation and Data

Beliebt

Highlight Lecture

Segregation engineering is just like a (traditional) grain boundary engineering, but (unquestionably) different

Ratanaphan, S. (Speaker)¹; Chirayutthanasak, O.²; Sarochawikasit, R.²

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

From atomistic simulations to phase diagrams using pyiron

Menon, S. (Speaker)¹; Hickel, T.¹; Janssen, J.²; Neugebauer, J.¹

Efficient flexible boundary conditions for long dislocations

Hodapp, M. (Speaker)¹

Highlight Lecture

Atomic structure and phase stability of Cu tilt grain boundaries resolved by scanning transmission electron microscopy

Dehm, G. (Speaker)¹; Brink, T.¹; Frommeyer, L.¹; Liebscher, C.¹

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

A revised theory for solid solution hardening

Holmedal, B. (Speaker)¹; Manik, T.²

Simulation of hydrogen behaviour in metals in presence of crystal defects

Smirnova, D. (Speaker)¹; Drautz, R.²; Mrovec, M.²; Starikov, S.²

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

Atomistic Assessment of the Solute-Solute Interaction Spectrum in a Polycrystal

Matson, T. (Speaker)¹; Schuh, C.¹

Understanding and designing antiferroelectrics from atomistic simulations

Aramberri, H. (Speaker)¹; Cazorla, C.²; Fedorova, N.S.¹; Stengel, M.³; Íñiguez, J.¹

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

Plasticity in zirconia-based ceramics: a study by in situ SEM compression and simulations

Demetrio de Magalhães, M. (Speaker)¹; Huynh, G. (Speaker)²; Albaret, T.²; Amodeo, J.³; Chevalier, J.¹; Comby-Dassonneville, S.³; Cornélius, T.W.³; Douillard, T.¹; Meille, S.¹; Ogata, S.⁴; Reveron, H.¹; Rodney, D.²; Texier, M.³; Thomas, O.³; Zhang, S.⁴

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

Keynote Lecture

EXAALT: An integrated computational task-management infrastructure for the exascale era

Perez, D. (Speaker)¹

Advancing solid interfaces and lubricants by first principles materials design

Righi, M.C. (Speaker)¹

FEMS EUROMAT 2023

Deformation and fracture of lamellar γ-TiAl microstructures: Insights from atomistic simulations

Neogi, A.¹; Sen, O.C.²; Chauniyal, A.²; Janisch, R. (Speaker)²

FEMS EUROMAT 2023

Highlight Lecture

Dislocation-mediated non-basal plasticity in topologically close-packed phases

Xie, Z. (Speaker)¹; Freund, M.¹; Luo, W.¹; Gasper, C.¹; Sun, P.-L.¹; Zhang, S.²; Korte-Kerzel, S.¹

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

Keynote Lecture

Unravelling dislocation motion in intermetallics with nanomechanics, high resolution microscopy and atomistic simulations

Korte-Kerzel, S. (Speaker)¹; Aliramaji, S.¹; Andre, D.¹; Freund, M.¹; Gasper, C.¹; Guénolé, J.²; Sandlöbes-Haut, S.¹; Scheu, C.³; Schneider, J.¹; Springer, H.¹; Sun, P.-L.¹; Tanure, L.¹; Xie, Z.¹; Zhang, S.³

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

Meeting the plasticisers problem – Development of durable, eco-friendly and harmless soft materials with the help of atomistic simulation

Fritz, S. (Speaker)¹; Lehmann, M.¹

MaterialsWeek 2025

Stress driven grain boundary migration for different complexions of a Cu tilt grain boundary.

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

Validating x-ray line-profile analysis of defects in deformed metal using atomistic simulation

Race, C. (Speaker)¹; Ribarik, G.²; Ungar, T.³

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

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

Investigation of grain boundary properties of magnesium and its alloys

Wang, H. (Speaker)¹; Al-Samman, T.¹; Guénolé, J.²; Korte-Kerzel, S.¹; Xie, Z.¹

Influence of pre-existing defects on nanoindentation : Insights from atomistic simulations

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

A multiscale investigation of Cu earliest growths stage layer morphology control by a multistep deposition process involving growth interrupts

Mastail, C. (Speaker)¹; Abadias, G.²; Florin, N.³; Furgeaud, C.²; Michel, A.²

Application of deep learning for identification of grain boundaries in atomistic simulation data

Jha, I.¹; Maurya, S.¹; Singh, S.¹; Gupta, A. (Speaker)¹

MaterialsWeek 2025

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