Crystal Plasticity
Crystal plasticity simulations describe the mechanical behavior of metals under load. Using physical based laws allows to capture the underlying mechanisms for the plastic anisotropy. Interests
Computer simulation is a powerful tool to understand and improve materials. Using crystal plasticity simulations enables to investigate real microstructures in real loading conditions. I am trying to achieve a strong coupling between experimental investigations and my simulations.
Crystal plasticity simulations describe the mechanical behavior of metals under load. Using physical based laws allows to capture the underlying mechanisms for the plastic anisotropy. Open Source Software
I believe that sharing ideas is essential in science. Therefore, scientific software should be free and open source. Mechanics
Constitutive formulations are embedded into a continuum mechanics framework. Using continuum mechanics allows to consider for example the interactions of many crystallographic grains. DAMASK ‒ A Modular Grain Scale Simulation Tool
DAMASK is developed at KU Leuven, at the Max-Planck-Institut für Nachhaltige Materialien (MPI SusMat), and at Michigan State University. The core of DAMASK is written in Fortran while its control scripts are based on Python. Spectral Methods
\[ \mathscr F_\text{basic}\left[ \boldsymbol{F}(\boldsymbol{x}) \right] := \mathcal F^{-1} \left[ \cases{ ℾ(\boldsymbol{k}) \boldsymbol{P}(\boldsymbol{k}) \; \mbox{if}\, \boldsymbol{k} \ne \boldsymbol{0} \cr \Delta F_\text{BC} \;\;\;\;\;\;\, \mbox{else}} \right] \]
Spectral methods, pioneered by P. Suquet and R.A. Lebensohn, are especially suited for micromechanics. With funding from CELSA, Jan Zeman and I work on improving these methods for multiphysics applications. Software Development
Python is a modern scripting language that makes code developing easy. Git is a distributed version control system and a great tool for sharing code and keeping track of your code. Steels
Steel is a fascinating material with many applications. Semiconductor Reliability
Improved methods for lifetime prediction of power semiconductors are developed by my team and me in the AddMorePower project. Hydrogen Embrittlement
In the HyWay project, me and my team develop tools to solve simulate hydrogen embrittlement at the grain scale. Battery Materials
Simulation tools are developed and integrated into DAMASK by my team and me in the FULL-MAP project. Publications
My peer reviewed publications and contributions to books are listed below. For an exhaustive collection, including talks, posters etc., please visit my personal profiles provided by KU Leuven and the Max-Planck-Institut für Nachhaltige Materialien. If permissible by copyright law, full texts—indicated with —are provided. For other manuscripts, contact me via my ResearchGate profile. The symbol indicates that additional data, typically configuration files and automation code, is available for download.
N. Prabhu and M. Diehl. Incorporation of physics-based strengthening coefficients into phenomenological crystal plasticity models. Advanced Engineering Materials 2026.
A. M. Chandroth, N. Prabhu, M. Diehl, M. Seefeldt, and J. Everaerts. Effect of local crystallographic texture on near-surface residual stress variation in machined titanium. Journal of Materials Processing Technology 347:119153, 2026.
D. Otto de Mentock, S. Roongta, F. Roters, P. Eisenlohr, and M. Diehl. A Python Library for Pre- and Post-Processing of DAMASK Simulations. Journal of Open Source Software 10(105):7164, 2025.
N. Prabhu and M. Diehl. Comparison of Full-Field Crystal Plasticity Simulations to Synchrotron Experiments: Detailed Investigation of Mispredictions. Integrating Materials and Manufacturing Innovation 13:804–826, 2024.
N. Kusampudi and M. Diehl. Inverse design of dual-phase steel microstructures using generative machine learning model and Bayesian optimization. International Journal of Plasticity 171:103776, 2023.
F.-J. Gallardo-Basile, F. Roters, R. M. Jentner, J. P. Best, C. Kirchlechner, K. Srivastava, S. Scholl, and M. Diehl. Application of a nanoindentation-based approach for parameter identification to a crystal plasticity model for bcc metals. Materials Science and Engineering A 881:145373, 2023.
P. Seibert, A. Raßloff, K. A. Kalina, J. Gussone, K. Bugelnig, M. Diehl, and M. Kästner. Two-stage 2D-to-3D reconstruction of realistic microstructures: Implementation and numerical validation by effective properties. Computer Methods in Applied Mechanics and Engineering 412:116098, 2023.
F.-J. Gallardo-Basile, F. Roters, R. M. Jentner, K. Srivastava, S. Scholl, and M. Diehl. Modeling Bainite Dual-Phase Steels: A High-Resolution Crystal Plasticity Simulation Study. Crystals 13(4):673, 2023.
N. Perchikov and M. Diehl. A single-domain spectral solver for spatially nonsmooth differential equations of quasistatic solid mechanics in polar coordinates. Acta Mechanica 234:599–647, 2023.
K. Sedighiani, K. Traka, F. Roters, J. Sietsma, D. Raabe, and M. Diehl. Crystal plasticity simulation of in-grain microstructural evolution during large deformation of IF-steel. Acta Materialia 237:118167, 2022.
V. Shah, K. Sedighiani, J. S. Van Dokkum, C. Bos, F. Roters, and M. Diehl. Coupling crystal plasticity and cellular automaton models to study meta-dynamic recrystallization during hot rolling at high strain rates. Materials Science and Engineering A 849:143471, 2022.
J. R. Mianroodi, P. Shanthraj, C. Liu, S. Vakili, S. Roongta, N. H. Siboni, N. Perchikov, Y. Bai, B. Svendsen, F. Roters, D. Raabe, and M. Diehl. Modeling and simulation of microstructure in metallic systems based on multi-physics approaches. npj Computational Materials 8:93, 2022.
K. Sedighiani, K. Traka, F. Roters, D. Raabe, J. Sietsma, and M. Diehl. Determination and analysis of the constitutive parameters of temperature-dependent dislocation-density-based crystal plasticity models. Mechanics of Materials 164:104117, 2022.
K. Sedighiani, V. Shah, K. Traka, M. Diehl, F. Roters, J. Sietsma, and D. Raabe. Large-deformation crystal plasticity simulation of microstructure and microtexture evolution through adaptive remeshing. International Journal of Plasticity 146:103078, 2021.
F.-J. Gallardo-Basile, Y. Naunheim, F. Roters, and M. Diehl. Lath martensite microstructure modeling: A high-resolution crystal plasticity simulation study. Materials 14(3):691, 2021.
K. Sedighiani, M. Diehl, K. Traka, F. Roters, J. Sietsma, and D. Raabe. An Efficient and Robust Approach to Determine Material Parameters of Crystal Plasticity Constitutive Laws from Macro-Scale Stress–Strain Curves. International Journal of Plasticity 134:102779, 2020.
M. Diehl and M. Kühbach. Coupled Experimental-Computational Analysis of Primary Static Recrystallization in Low Carbon Steel. Modelling and Simulation in Materials Science and Engineering 28:014001, 2020.
M. Diehl, D. Wang, C. Liu, J. R. Mianroodi, F. Han, D. Ma, P. J. J. Kok, F. Roters, and P. Shanthraj. Solving material mechanics and multiphysics problems of metals with complex microstructures using DAMASK – The Düsseldorf Advanced Material Simulation Kit. Advanced Engineering Materials 22(3):1901044, 2020.
D. Raabe, B. Sun, A. Kwiatkowski Da Silva, B. Gault, H.-W. Yen, K. Sedighiani, T. S. Prithiv, I. R. Souza Filho, S. Katnagallu, E. Jägle, P. Kürnsteiner, N. Kusampudi, L. Stephenson, M. Herbig, C. H. Liebscher, H. Springer, S. Zaefferer, V. Shah, S. L. Wong, C. Baron, M. Diehl, F. Roters, and D. Ponge. Current challenges and opportunities in microstructure-related properties of advanced high-strength steels. Metallurgical and Materials Transactions A 51:5517–5586 2020.
M. Diehl, J. Niehuesbernd, and E. Bruder. Quantifying the Contribution of Crystallographic Texture and Grain Morphology on the Elastic and Plastic Anisotropy of bcc Steel. Metals 9(12):1252, 2019.
C. Liu, P. Shanthraj, J. D. Robson, M. Diehl, S. Dong, J. Dong, W. Ding, and D. Raabe. On the interaction of precipitates and tensile twins in magnesium alloys. Acta Materialia 178:146–162, 2019.
F. Roters, M. Diehl, P. Shanthraj, P. Eisenlohr, C. Reuber, S. L. Wong, T. Maiti, A. Ebrahimi, T. Hochrainer, H.-O. Fabritius, S. Nikolov, M. Friak, N. Fujita, N. Grilli, K. G. F. Janssens, N. Jia, P. J. J. Kok, D. Ma, F. Meier, E. Werner, M. Stricker, D. Weygand, and D. Raabe. DAMASK – The Düsseldorf Advanced Material Simulation Kit for Modelling Multi-Physics Crystal Plasticity, Damage, and Thermal Phenomena from the Single Crystal up to the Component Scale. Computational Materials Science 158:420–478, 2019.
M. Diehl. Review and outlook: mechanical, thermodynamic, and kinetic continuum modeling of metallic materials at the grain scale. MRS Communications 7(4):735–746, 2017.
M. Diehl, D. An, P. Shanthraj, S. Zaefferer, F. Roters, and D. Raabe. Crystal Plasticity Study on Stress and Strain Partitioning in a Measured 3D Dual Phase Steel Microstructure. Physical Mesomechanics 20(3):311–323, 2017.
M. Diehl, P. Eisenlohr, C. Zhang, J. Nastola, P. Shanthraj, and F. Roters. A Flexible and Efficient Output File Format for Grain-Scale Multiphysics Simulations. Integrating Materials and Manufacturing Innovation 6(1):83–91, 2017.
M. Diehl, M. Groeber, C. Haase, D. A. Molodov, F. Roters, and D. Raabe. Identifying Structure–Property Relationships Through DREAM.3D Representative Volume Elements and DAMASK Crystal Plasticity Simulations: An Integrated Computational Materials Engineering Approach. JOM 69(5):848–855, 2017.
M. Diehl, M. Wicke, P. Shanthraj, F. Roters, A. Brueckner-Foit, and D. Raabe. Coupled Crystal Plasticity–Phase Field Fracture Simulation Study on Damage Evolution Around a Void: Pore Shape Versus Crystallographic Orientation. JOM 69(5):872–878, 2017.
D. Ponge, M. Diehl, F. Archie, S. Zaefferer, F. Roters, and D. Raabe. Development of damage-resistant dual-phase steels. Chernye Metally (9):40–41, 2017.
M. Diehl. High-resolution crystal plasticity simulations. PhD thesis, RWTH Aachen, Aachen, 2016.
M. Diehl, P. Shanthraj, P. Eisenlohr, and F. Roters. Neighborhood influences on stress and strain partitioning in dual-phase microstructures. An investigation on synthetic polycrystals with a robust spectral-based numerical method. Meccanica 51(2):429–441, 2016.
F. Roters, P. Eisenlohr, C. Kords, D. D. Tjahjanto, M. Diehl, and D. Raabe. DAMASK: The Düsseldorf Advanced Material Simulation Kit for studying crystal plasticity using an FE based or a spectral numerical solver. In O. Cazacu, editor: Procedia IUTAM: IUTAM Symposium on Linking Scales in Computation: From Microstructure to Macroscale Properties volume 3, pages 3–10, Elsevier, Amsterdam, 2012.
M. Diehl. A spectral method using fast fourier transform to solve elastoviscoplastic mechanical boundary value problems. Diploma thesis, TU München, 2010.
Peer Review
Despite criticism, peer review is still a widely used method for research validation. To give fellow scientists a critical and open feedback to their research, I am serving as a referee for the following journals:
Supervision
I was the supervisor or co-supervisor for the following PhD research projects:
Thanasis Chatziathanasiou: Synchrotron-Based Digital Volume Correlation for Microscale Analysis in Fibre-Reinforced Polymer Composites. KU Leuven 2025. Supervisors: Yentl Swolfs, Martin Diehl, Mahoor Mehdikhani, and Christian Breite.
Nikhil Prabhu: Micromechanical Modeling Strategies Toward High-Fidelity Digital Twins of Polycrystals. KU Leuven 2025. Supervisors: Martin Diehl and Marc Seefeldt.
Navyanth Kusampudi: Machine learning models for forward and inverse structure-property relationships in complex materials: a case study on damage tolerant dual-phase steels. RWTH Aachen 2024. Supervisors: Dierk Raabe and Martin Diehl.
Francisco José Gallardo Basile: Crystal plasticity modeling of bainite dual-phase steels. RWTH Aachen 2023. Supervisors: Franz Roters, Sebastian Münstermann, and Martin Diehl.
Sharan Roongta: Development of an integrated computational materials engineering tool to perform multi-physics simulations at the grain scale. RWTH Aachen 2023. Supervisors: Franz Roters, Robert Svendsen, and Martin Diehl.
Karo Sedigiani: Crystal Plasticity Simulation of in-grain Microstructural Evolution during Large Plastic Deformation. TU Delft 2022. Supervisors: Jielt Sietsma, Dierk Raabe, Martin Diehl, and Franz Roters.
Marcel Wicke: Simulationen und Experimente im Schwellenwertbereich zur Aufklärung der Risswachstumsmechanismen in einer Aluminiumlegierung. Universität Kassel 2020. Supervisors: Angelika Brückner-Foit and Martin Diehl.
Awards
Studienstiftung des Deutschen Volkes Scholarship 2006/2007
Nachwuchspreis 2016, Deutsche Gesellschaft für Materialkunde
Dr.-Klaus-Körper-Preis 2016, Gesellschaft für Angewandte Mathematik und Mechanik
Borchers-Plakette 2017, proRWTH Aachen
Highly cited research 2016, International Journal of Plasticity
Gilles Canova award 2024 (ICOTOM)
About Me
I was born in Siegen, Germany. After visiting the Rudolf-Steiner-Schule in Siegen and spending some time in Ghana (2004) and east Africa (2005), I started my academic education at the TU München. I continued with a PhD at the RWTH Aachen while working in the department for Microstructure Physics and Alloy Design of the Max-Planck-Institut für Eisenforschung (MPIE) headed by Dierk Raabe from 2011 to 2015.
During my postdoc and group leader time at MPIE (2015-2020), I stayed as a visiting researcher at the National Institute for Materials Science in Japan and the University of California, Los Angeles in the USA. Since 2020, I am working at the KU Leuven with affiliations to the Department of Materials Engineering and the Department of Computer Science.
I was featured in the GAMM Rundbrief 2020-2 on page 23-24, in GeniaaL 53 on page 9, and in SETtling in 2020/2021 on page 18-19.
Contact
Impressum gemäß § 5 TMG
Martin Diehl
Computational Materials Science
Department of Computer Science
Celestijnenlaan 200A, Box 2402
3001 Leuven, Belgium