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Assessment and optimization of the fast inertial relaxation engine (fire) for energy minimization in atomistic simulations and its implementation in lammps2020 Computational Materials Science article Chemistry Advanced Physical and Chemical Molecular Interactions Open access
Julien Guénolé, Wolfram G. Nöhring, Aviral Vaid, Frédéric Houllé, Zhuocheng Xie, Aruna Prakash, +1 more
242citations -
Machine-learning-based surrogate modeling of microstructure evolution using phase-field2022 Computational Materials Science article Materials Science Machine Learning in Materials Science
Iman Peivaste, Nima Hamidi Siboni, Ghasem Alahyarizadeh, Reza Ghaderi, Bob Svendsen, Dierk Raabe, +1 more
62citations -
Calphad coupled phase-field model with mechano-chemical contributions and its application to rafting of γ’ in CMSX-42020 Computational Materials Science article Materials Science Solidification and crystal growth phenomena
Bernd Böttger, Markus Apel, Michael Budnitzki, Janin Eiken, Gottfried M. LASCHET, Bin Zhou
37citations -
Capabilities of Auto-encoders and Principal Component Analysis of the reduction of microstructural images; Application on the acceleration of Phase-Field simulations2022 Computational Materials Science article Physics and Astronomy Model Reduction and Neural Networks Open access
Seifallah Fetni, Thinh Quy Duc Pham, Truong‐Vinh Hoang, Hoang Son Tran, Laurent Duchêne, Xuan-Van Tran, +1 more
29citations -
A data driven computational microstructure analysis on the influence of martensite banding on damage in DP-steels2022 Computational Materials Science article Engineering Microstructure and Mechanical Properties of Steels
Felix Pütz, Niklas C. Fehlemann, Manuel Henrich, Markus Könemann, Sebastian Münstermann
16citations -
Numerical prediction of primary dendrite arm spacing (PDAS), properties of the mushy zone, and freckle risk for various multicomponent Ni-base superalloys using the 3D-phase-field method15citations
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Concurrent model for sharp and progressive columnar to equiaxed transitions validated by directional solidification experiments processed in microgravity conditions2022 Computational Materials Science article Materials Science Solidification and crystal growth phenomena Open access
R. Mooney, László Sturz, Gerhard Zimmermann, Nathalie Mangelinck‐Noël, Henri Nguyen-Thi, Yuze Li, +2 more
14citations -
System identification and artificial intelligent (AI) modelling of the molten salt electrolysis process for prediction of the anode effect2023 Computational Materials Science article Chemical Engineering Molten salt chemistry and electrochemical processes Open access
Ozan Kaya, Masoud Abedinifar, Dominic Feldhaus, Fabian Diaz, Şeniz Ertuğrul, Bernd G. Friedrich
12citations -
An automated approach for developing neural network interatomic potentials with FLAME2021 Computational Materials Science article Materials Science Machine Learning in Materials Science Open access
Hossein Mirhosseini, Hossein Tahmasbi, Sai Ram Kuchana, S. Alireza Ghasemi, Thomas D. Kühne
12citations -
Defects in magnesium and its alloys by atomistic simulation: Assessment of semi-empirical potentials2024 Computational Materials Science article Materials Science Magnesium Alloys: Properties and Applications Open access
Hexin Wang, Julien Guénolé, Sandra Korte‐Kerzel, Talal Al‐Samman, Zhuocheng Xie
11citations -
Data-mining of in-situ TEM experiments: Towards understanding nanoscale fracture2022 Computational Materials Science article Materials Science Microstructure and mechanical properties Open access
Dominik Steinberger, Inas Issa, Rachel Strobl, Peter Julian Imrich, Daniel Kiener, Stefan Sandfeld
10citations -
A novel genetic algorithm-based calibration framework for crystal plasticity parameters in DP780 steels using multiscale mechanical testing2025 Computational Materials Science article Engineering Microstructure and Mechanical Properties of Steels Open access
Linghao Kong, Manuel Henrich, Sophie Stebner, Sebastian Münstermann
7citations -
Prediction of the microstructure of cold-compacted Astaloy 85Mo with deep generative models2024 Computational Materials Science article Engineering Powder Metallurgy Techniques and Materials Open access
Oliver Schenk, Marco Becker, Yuanbin Deng, Philipp Niemietz, Thomas Bergs, Christoph Broeckmann
6citations -
Angular-dependent interatomic potential for large-scale simulation of bcc and hcp multi-component refractory alloys2025 Computational Materials Science article Materials Science Fusion materials and technologies Open access
Sergey Starikov, Petr Grigorev, Sang-Hyeok Lee, Zhuocheng Xie, Pär A.T. Olsson
5citations -
Concept for databased material property description along the process chain press hardening: Implementing the Digital Material Twin and the Digital Material Shadow2025 Computational Materials Science article Engineering Digital Transformation in Industry Open access
Jing Wang, Hannah Naber, Marc Ackermann, Frederike Brasche, Alexander Gramlich, Ulrich Krupp
3citations -
Application of artificial neural networks for predicting viscoelastic properties of short-fiber reinforced thermoplastics2025 Computational Materials Science article Materials Science Machine Learning in Materials Science
Sally Rüschendorf, Alexander Kriwet, Fabian Urban, Kai‐Uwe Schröder
3citations -
Multi-objective optimization and quantum hybridization of equivariant deep learning interatomic potentials2026 Computational Materials Science article Materials Science Machine Learning in Materials Science Open access
G. Laskaris, D. Morozov, D. Tarpanov, A. Seth, J. Procelewska, G. Sai Gautam, +3 more
1citations -
Angular-dependent interatomic potential for large-scale simulation of bcc and hcp multi-component refractory alloys2026 Computational Materials Science article Materials Science Fusion materials and technologies Open access
Sergey Starikov, Petr Grigorev, Sang-Hyeok Lee, Zhuocheng Xie, Pär A.T. Olsson
0citations
25 results