Interatomare Potentiale

Berechnung in der Materialwissenschaft und Werkstofftechnik

Interatomare Potentiale

Mathematische Modelle, die die Wechselwirkungen und Kräfte zwischen Atomen in einem Material beschreiben. Sie sind essenziell für Simulationen wie die Molekulardynamik und helfen, das Verhalten von Materialien unter verschiedenen Bedingungen zu verstehen.

Verwandte Tags

Neues

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

Automation of Phase Diagrams with ab-initio Accuracy

Chilakalapudi, P. (Speaker)¹; Poul, M.¹; Janssen, J.¹; Neugebauer, J.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

Accelerated materials informatics method for the discovery of ductile alloys

Hodapp, M. (Speaker)¹; Kovalyova, O.²; Novikov, I.¹; Shapeev, A.¹

Molecular Dynamics Modelling for Coral Strength Analysis

Kvashin, N. (Speaker)¹; Wolfram, U.¹

8th BioMAT 2025 - Symposium on Biomaterials and Related Areas

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

Starikov, S. (Speaker)¹

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

Constrained DFT-based magnetic machine-learning potentials for magnetic alloys: a case study of Fe-Al

Hodapp, M. (Speaker)¹; Gubaev, K.²; Kotykhov, A.³; Novikov, I.³; Shapeev, A.³; Tantardini, C.⁴

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

Atomistic calculations on SiC polytype stability

Rajabzadeh, Z.¹; Halkali, C.¹; Romaner, L. (Speaker)¹

FEMS EUROMAT 2023

Thermo-Mechanical study of TiCxN(1-x) by molecular dynamics simulations

Barrera, A. (Speaker)¹; García, G.¹; Arias, I.¹; Espinoza, C.¹; Ramos-Moore, E.¹

FEMS EUROMAT 2023

Beliebt

Automation of Phase Diagrams with ab-initio Accuracy

Chilakalapudi, P. (Speaker)¹; Poul, M.¹; Janssen, J.¹; Neugebauer, J.¹

Atomistic calculations on SiC polytype stability

Rajabzadeh, Z.¹; Halkali, C.¹; Romaner, L. (Speaker)¹

FEMS EUROMAT 2023

Thermo-Mechanical study of TiCxN(1-x) by molecular dynamics simulations

Barrera, A. (Speaker)¹; García, G.¹; Arias, I.¹; Espinoza, C.¹; Ramos-Moore, E.¹

FEMS EUROMAT 2023

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

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

Towards more reliable and transferable models. Optimal design of computer experiments and data-driven inter-atomic potentials

Barzdajn, B. (Speaker)¹

FEMS EUROMAT 2023

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

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

Macroscopic characteristics of plastic deformation in bcc metals described through dislocation mobility properties

Starikov, S. (Speaker)¹; Kraych, A.²; Mrovec, M.²

Molecular Dynamics Modelling for Coral Strength Analysis

Kvashin, N. (Speaker)¹; Wolfram, U.¹

8th BioMAT 2025 - Symposium on Biomaterials and Related Areas

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

Starikov, S. (Speaker)¹

Constrained DFT-based magnetic machine-learning potentials for magnetic alloys: a case study of Fe-Al

Hodapp, M. (Speaker)¹; Gubaev, K.²; Kotykhov, A.³; Novikov, I.³; Shapeev, A.³; Tantardini, C.⁴

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

Accelerated materials informatics method for the discovery of ductile alloys

Hodapp, M. (Speaker)¹; Kovalyova, O.²; Novikov, I.¹; Shapeev, A.¹

Molecular dynamics simulation of atomic self-diffusion along dislocation and grain boundary

Starikov, S. (Speaker)¹; Jamebozorgi, V.²; Karusala, A.¹; Mrovec, M.¹; Drautz, R.¹

FEMS EUROMAT 2023

© 2025