Research Projects

Research Projects

High-Mn-steels are excellent candidates for the next generation of high-strength materials. In such steels the prevailing plasticity mechanism is determined by stacking fault energy. In this study, we aim to develop a generalized first-principles framework that allows temperature- and composition-dependent atomic-scale description of the stacking fault properties, necessary to explore chemical trends, to deliver parameters for mesoscale models, and to identify new routes to optimize high-Mn-steels.

Ab initio based description of the stacking fault properties in high-Mn steels

High-Mn-steels are excellent candidates for the next generation of high-strength materials. In such steels the prevailing plasticity mechanism is determined by stacking fault energy. In this study, we aim to develop a generalized first-principles framework that allows temperature- and composition-dependent atomic-scale description of the stacking fault properties, necessary to explore chemical trends, to deliver parameters for mesoscale models, and to identify new routes to optimize high-Mn-steels. [more]
The balance between different contributions to the high-temperature heat capacity of materials can hardly be assessed experimentally. In this study, we develop computationally highly efficient ab initio methods which allow us to gain insight into the relevant physical mechanisms. Some of the results have lead to breakdown of the common interpretation of temperature dependencies.

Ab initio up to the melting point: Anharmonicity and vacancies in aluminum

The balance between different contributions to the high-temperature heat capacity of materials can hardly be assessed experimentally. In this study, we develop computationally highly efficient ab initio methods which allow us to gain insight into the relevant physical mechanisms. Some of the results have lead to breakdown of the common interpretation of temperature dependencies. [more]
The diffusion mechanisms in ordered binary alloys are more complicated than in materials with only one atom species. Several mechanisms, including, e.g., triple defect jump cycles, have been suggested in the literature. Within this project, we resolve which of them is energetically most favorable in FeAl and use the calculated barriers for large scale simulations.

Mechanisms of self and impurity diffusion in Fe-Al intermetallic compounds

The diffusion mechanisms in ordered binary alloys are more complicated than in materials with only one atom species. Several mechanisms, including, e.g., triple defect jump cycles, have been suggested in the literature. Within this project, we resolve which of them is energetically most favorable in FeAl and use the calculated barriers for large scale simulations. [more]
The aim of this project is the development of a complete first-principles based methodology to study the magneto-caloric effect (MCE) close to the technologically and scientifically relevant regime of first order magneto-structural transitions.

Ab initio study on the coupling of lattice and magnetic degrees of freedom and the role of interfaces in magneto-caloric materials

The aim of this project is the development of a complete first-principles based methodology to study the magneto-caloric effect (MCE) close to the technologically and scientifically relevant regime of first order magneto-structural transitions.
[more]
An ultra-fine grained microstructure in Al-Mg-Sc can significantly affects the size and morphology of second-phase precipitates, as well as their chemistry and distribution within the Al matrix. It is the aim of this project to understand and resolve the coupling between thermo-chemistry and thermo-mechanics underlying these processes.

Mechano-chemical coupling during precipitate formation in Al-based alloys

An ultra-fine grained microstructure in Al-Mg-Sc can significantly affects the size and morphology of second-phase precipitates, as well as their chemistry and distribution within the Al matrix. It is the aim of this project to understand and resolve the coupling between thermo-chemistry and thermo-mechanics underlying these processes. [more]
 
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