With its expertise and knowledge in the area of computations and modeling of magnetic properties of materials, the TMM team is making a considerable contribution in research and teaching in this field. Our projects are generally publically funded. Here is an overview of our research projects.

Current Projects

The subproject A05 “Designing 4f-3d permanent magnets by tailoring crystal fields within the CRC HoMMAGE Project” objective is to obtain accurate electronic structure based on the state-of-the-art density functional theory combined with the dynamical mean field theory (DFT+DMFT) methods, and to identify the local structural motifs which can be engineered to develop next generation permanent magnets.

More information on the HoMMAGE project can be found here.

Interplay between magnetism and crystalline environments in Fe-based intermetallic compounds

This subproject C02 addresses the fundamental aspects of end-temperature magnetism and its interplay with the other degrees of freedom in Fe-based intermetallic systems. It will be based on density functional theory and dynamic mean-field theory methods combined with accurate atomistic simulations. Our aim is to develop effective descriptors to map between the crystal structures and the magnetic properties, to modify the magnetism and thus the physical properties via substitutional and interstitial alloys, and to evaluate the thermodynamic properties upon phase transformations for such materials at both the bulk and nanoparticle boundaries.

More information on the iron upgraded ! project can be found here.

The LOEWE FLAME „Fermi Level Engineering of Antiferroelectric Materials for Energy Applications” project funded by Hesse investigates how the properties of functional materials can be adjusted via their electronic structure. In particular, we aim at (1) understanding the electronic structure of FE/AFE materials based on density functional theory and beyond, modern Berry phase theory of electric polarization, and FE-AFE transitions under homogeneous electric fields and (2) systematic calculations of phonon spectra with detailed symmetry analysis, and construction of effective Landau-type Hamiltonian.

More information on FLAME can be found here.

March 2020 to February 2023

The aim of this project is to develop a new integrated paradigm to incorporate high throughput DFT calculations, machine learning, and CALPHAD phase diagram, to bridge the gap to multi-scale simulations and to experiments with mutual validation.

While a particular goal falls on designing novel materials at the thermodynamic equilibrium with the competing phases, as well as explicit evaluation of the phase diagrams providing guidance to experimental synthesis, special focus is also on magnetic phase transitions where the underlying spin-lattice dynamics will be elucidated based on quantitative modeling with DFT accuracy. Special measures following the Teacher-Scholar model help the students to transform from learning to doing research, enrich their scientific pictures and languages, and thus benefit their scientific lives. We aspire to establish a coherent model where teaching and research are simultaneously promoted, which can be implemented at an extensive scale in the future.

Participant in CoolInnov Project of Prof. Oliver Gutfleisch

ERC Advanced Grant 10/2017 to 09/2022

More information on Cool Innov can be found here.

Completed Projects

EU Horizon 2000 Programme 04/2016 to 09/2019

TMM participated in this project by contributing with thermodynamic modelling of phase diagrams. First principles calculations were carried out to obtain essential parameters, such as mean magnetic moments and Curie temperature, in order to construct CALPHAD modeling of the magnetic Gibbs energy. The atomic order-disorder transition was considered using the standard cluster variation method. To account for the interplay between chemical and magnetic degrees of freedom, first principles calculations were performed to investigate the interaction between magnetism and spatial ordering, and the resulting relations were implemented into the CALPHAD modeling. Efficient screening of RE-free uniaxial materials and magnetic characterization could be achieved. Fe-Sn was used as a prototype system.

Hessen LOEWE 01/2014 to 12/2016

The LOEWE RESPONSE project was funded by the State of Hessen. TMM was responsible partially for the first-principles section that focused on modelling structure-property relationships in rare-earth free or rare-earth reduced permanent magnets by means of electronic structure calculations using methods that extend beyond mean-field approaches (DFT). The final goal was to efficiently optimize permanent magnets, utilizing the high-throughput methods derived based on numerical techniques from Big Data community. We worked collaboratively within a highly interdisciplinary network involving 11 partners of different departments of the TU Darmstadt.

Further information can be found at:

Participant in QM-FORMa

06/2017 to 06/2019

QM-FORMa is a network of world leading experts who can design new materials, using first principles Quantum Mechanics calculations, aiming at forging connections with industrial users. QM-FORMa’s services aim to improve the innovation rate and the development of better products and help companies to gain a competitive edge by finding substitute materials,e.g. copper in brake pads or cobalt in cutting tools. Within the EIT Raw Materials consortium research institutes and industry could meet and a infrastructure network could be established for new product development.