Molekulardynamik

Molekulardynamik

Molekulardynamik

Molekulardynamik ist eine rechnergestützte Methode, die das Verhalten von Atomen und Molekülen mittels klassischer Mechanik simuliert. Sie ermöglicht die Untersuchung zeitabhängiger Prozesse in Werkstoffen und unterstützt das Verständnis von Materialeigenschaften auf atomarer Ebene.

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Molecular dynamics and DFT simulations on the effect of impurities and metallic dopants on the strength of Cu grain boundaries

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

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

Jamebozorgi, V. (Speaker)¹

FEMS EUROMAT 2023

Temperature dependent behaviour of structure and interfacial properties of defected graphene on Cu (111) substrate

Dybeł, A. (Speaker)¹; Pstruś, J.¹; Talapatra, A.²; Trybula, M.¹

Nanoindentation in Al with native oxide layers: Molecular dynamics simulations and experiments

Luu, H.-T. (Speaker)¹; Dencker, F.²; Merkert, N.³; Raumel, S.²; Wurz, M.²

Competition of volumetric and surface-related energy contributions in phase transformations in Sn: an ab-initio and machine-learned-potential study

Friak, M. (Speaker)¹; Drgoňa, J.²; Fikar, J.¹; Šesták, P.³; Pavlů, J.²

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

Multiscale modeling of crystal plasticity in tube drawing process of aluminum

Khani, S. (Speaker)¹; Palkowski, H.¹

Shape-memory ceramics: Machine learning potential for Zr1-xCexO2 with experimental-level accuracy

Zhang, J.-Y. (Speaker)¹; Huynh, G.¹; Albaret, T.¹; Dai, F.-Z.²; Rodney, D.¹

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

Phase Transformation Temperature of Lithium Niobate-Lithium Tantalate Solid Solutions (LiNb1-xTaxO3) Determined by Electrical Conductivity

El Azzouzi, F.E. (Speaker)¹; Becker, K.-D.²; Fritze, H.¹; Ganschow, S.³; Kapp, A.⁴; Klimm, D.³; Leonard, M.V.⁴; Sanna, S.⁴; Schäfer, N.⁴

Development of neural network interatomic potentials for molecular dynamics: Application for martensitic nickel titanium

Jaros, P. (Speaker)¹; Sedlak, P.²; Seiner, H.²; Sestak, P.²

Machine learning interatomic potential to investigate thermodynamic and kinetic properties of (Ag,Cu)GaSe$_2$ solar cell absorbers

Karanikolas, V. (Speaker)¹; Perera, D. (Speaker)¹; Erhard, L.¹; Albe, K.¹

Beliebt

Grain boundary phase transitions in tilt grain boundaries of fcc metals: Atomistic simulation and experimental evidence

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

Development of neural network interatomic potentials for molecular dynamics: Application for martensitic nickel titanium

Jaros, P. (Speaker)¹; Sedlak, P.²; Seiner, H.²; Sestak, P.²

General grain boundary K-test framework for the assessment of liquid metal embrittlement at the atomic scale

Brunner, F. (Speaker)¹; Maresca, F.¹

FEMS EUROMAT 2023

A combined molecular dynamics and dislocation dynamics simulation of dislocation mobility, dislocation density, and the stress-strain relationship in FeCrNi alloys

Kaloni, T. (Speaker)¹; Prudil, A.¹; Spearot, D.²; Torres, E.³

FEMS EUROMAT 2023

Highlight Lecture

Double hysteresis loops in Pb-free ferroelectrics by microstructure design

Grünebohm, A. (Speaker)¹

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

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

Molecular dynamics and DFT simulations on the effect of impurities and metallic dopants on the strength of Cu grain boundaries

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

Mechanical behavior of h-BN reinforced PE based nanocomposites with modified interface

Parashar, A. (Speaker)¹; Chaurasia, A.²

FEMS EUROMAT 2023

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

Jamebozorgi, V. (Speaker)¹

FEMS EUROMAT 2023

Martini 3 model of surface modified cellulose nanocrystals: investigation of aqueous colloidal stability

Pang, J. (Speaker)¹; Mehandzhiyski, A.¹; Östmans, R.²; Wågberg, L.²; Zozoulenko, I.¹

FEMS EUROMAT 2023

From Lennard-Jones to real fluids: property extraction with symbolic regression

Papastamatiou, K. (Speaker)¹; Exarchou-Kouveli, K.K.¹; Karakasidis, T.E.¹; Sofos, F.¹; Stavrogiannis, C.¹

DFT-based machine learning potentials for modelling of Ta-Ti-V-W alloys

Wróbel, J. (Speaker)¹; Goryaeva, A.²; Marinica, M.-C.²; Nguyen-Manh, D.³; Sobieraj, D.¹

FEMS EUROMAT 2023

Highlight Lecture

New molecular models and methods for all-atom simulations of magnetic nanoparticles

Mahmood, A.U.¹; Yingling, Y. (Speaker)¹

FEMS EUROMAT 2023

Temperature dependent behaviour of structure and interfacial properties of defected graphene on Cu (111) substrate

Dybeł, A. (Speaker)¹; Pstruś, J.¹; Talapatra, A.²; Trybula, M.¹

Nanoindentation in Al with native oxide layers: Molecular dynamics simulations and experiments

Luu, H.-T. (Speaker)¹; Dencker, F.²; Merkert, N.³; Raumel, S.²; Wurz, M.²

Chemical Intermixing and Phase Transitions during Mechanical Alloying: A Molecular Dynamics Study

Charrier, M.¹; Klunnikova, Y.¹; Albe, K. (Speaker)¹

Towards the mesoscale modelling of polymer-metal interfaces

ORSELLY, M. (Speaker)¹; BOUVET-MARCHAND, A.²; DEQUIDT, A.¹; DEVEMY, J.¹; LOUBAT, C.²; MALFREYT, P.¹

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

Competition of volumetric and surface-related energy contributions in phase transformations in Sn: an ab-initio and machine-learned-potential study

Friak, M. (Speaker)¹; Drgoňa, J.²; Fikar, J.¹; Šesták, P.³; Pavlů, J.²

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

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

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

Multiscale modeling of crystal plasticity in tube drawing process of aluminum

Khani, S. (Speaker)¹; Palkowski, H.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

Highlight Lecture

Multiscale modelling of efficient thermoelectric devices

Music, D. (Speaker)¹

FEMS EUROMAT 2023

Investigating the Mechanisms of Dust-Wall Interactions in Nuclear Fusion Devices: Insights from Molecular Dynamics Simulations

Dwivedi, P. (Speaker)¹; Fraile, A.²; Polcar, T.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

Multiscale Modelling Approach to Access Electronic Structure and Optical Properties of Polymeric Photovoltaic Materials

Franco, L.R.¹; Marchiori, C. (Speaker)¹; Moons, E.¹; Araujo, C.M.¹

FEMS EUROMAT 2023

Phase Transformation Temperature of Lithium Niobate-Lithium Tantalate Solid Solutions (LiNb1-xTaxO3) Determined by Electrical Conductivity

El Azzouzi, F.E. (Speaker)¹; Becker, K.-D.²; Fritze, H.¹; Ganschow, S.³; Kapp, A.⁴; Klimm, D.³; Leonard, M.V.⁴; Sanna, S.⁴; Schäfer, N.⁴

Modeling the precipitation strengthening in copper added austenitic stainless steel

Biswal, S. (Speaker)¹; Barik, R.¹; Chakrabarti, D.¹; Dutta, A.¹

FEMS EUROMAT 2023

Highlight Lecture

Micro-cantilever experiments to study the influence of pre-deformation and He irradiation on the fracture toughness of W single crystals

Göken, M. (Speaker)¹; Bitzek, E.²; Eggle-Sievers, B.²; Gabel, S.³; Köbrich, M.⁴; Merle, B.⁵; Vollhüter, J.³

FEMS EUROMAT 2023

An integration concept for breaking mutual exclusion between efficiency and quality of laser machining

Zhang, Z. (Speaker)¹; Wang, C.¹; Xu, W.¹

Laser Precision Microfabrication (LPM) 2022

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