Computational Material Design

    The professorship focuses on high-performance materials in batteries, electrocatalysis and photovoltaics. An integrated approach of computational and experimental methods is applied to accelerate the rational design of new materials and their properties in the above applications. We have ongoing activities in high throughput density functional theory (DFT), both conventional and linear scaling (ONETEP). We are in the process of establishing a physical vapour deposition (PVD) cluster for high throughput materials production of graduated compositions. We also have ongoing activities in the area of fracture mechanics by micro-computed tomography (CT), battery characterisation and modelling, wet electrochemical characterisation in electrocatalytic and magnetic applications, and understanding of the energetics of surface formation in nanoparticles.

    CMD belongs to the advanced materials cluster at HSU/UniBw H (materials and processing technology, mechanics, numerical mathematics, thermodynamics and molecular simulations), and closely interacts with the HPC- and Laser Technology professorships, to address general, fundamental scientific questions, as well as specific application problems, relevant to research partners in the metropolitan region.

    Selected recent publications:

    A more comprehensive list is available on Google Scholar:

    • A polyacrylonitrile shutdown film for prevention of thermal runaway in lithium-ion cells, JPC Allen, M Mierzwa, D Kramer, N Garcia-Araez, AL Hector, Batteries 9 (2023), 282
    • On the validity of the bipolaron model for undoped and AlCl4-doped PEDOT, B Craig, P Townsend, C Kriton-Skylaris, CP de Leon, D Kramer, arXiv preprint arXiv:2305.1172 2023
    • Recent advances in developing multiscale descriptor approach for the design of oxygen redox electrocatalystsD Zhang, Q Zhang, C Peng, Z Long, G Zhuang, D Kramer, S Komarneni, et al., Iscience 2023
    • Twisting Dynamics of Large Lattice-Mismatch van der Waals Heterostructures. M Liao, A Silva, L Du, P Nicolini, VEP Claerbout, D Kramer et al., ACS Applied Materials & Interfaces 15 (15), 19616-19623 2023
    • High Accuracy Uncertainty-Aware Interatomic Force Modeling with Equivariant Bayesian Neural Networks, T Rensmeyer, B Craig, D Kramer, O Niggemann, arXiv preprint arXiv:2304.03694 2023
    • Electrified electrode-electrolyte interfaces from first principles, A Bhandari, C Peng, J Dziedzic, L Anton, J Owen, D Kramer, CK Skylaris, Bulletin of the American Physical Society
    • Design guidelines for two-dimensional transition metal dichalcogenide alloys, A Silva, J Cao, T Polcar, D Kramer, Chemistry of Materials 34 (23), 10279-10290
    • Sodiation energetics in pore size controlled hard carbons determined via entropy profiling, MP Mercer, M Nagarathinam, EM Gavilán-Arriazu, A Binjrajka, S Panda, Journal of Materials Chemistry A 11 (12), 6543-6555

Letzte Änderung: 23. April 2024