Projects
AMS 09 01 Properties and chemistry of the Fe and Zn interfaces
For a systematic understanding of corrosion protection it is necessary to obtain a detailed atomistic understanding of the bonding mechanisms and energetics at interfaces and surfaces. The basis of this... Continue reading "Properties and chemistry of the Fe and Zn interfaces"AMS 12 04 Silicon based thermoelectric materials: a high throughput combinatorial search
Waste heat is one of the main sources for energy loss. Thermoelectrics may be used for an efficient conversion of this waste heat, provided suitable materials are available. For practical use materials... Continue reading "Silicon based thermoelectric materials: a high throughput combinatorial search"AMS 18 01 Defects in cathode materials for Li-ion batteries
Lithium ion battery materials undergo significant volume change during charging and discharging, which, dependent on the material, is connected to a change of the crystallographic structure. This causes... Continue reading "Defects in cathode materials for Li-ion batteries"CMD 03 01 Magnetic contributions to the free energy of metals: application to the different phases of iron
A key quantity in fully characterizing the thermodynamic properties of materials and steels is the Helmholtz free energy of their individual structural and magnetic phases. Simulation tools that are well... Continue reading "Magnetic contributions to the free energy of metals: application to the different phases of iron"DFG SFB/TR103 C1 Comparison of Ni-based and Co-based superalloys
Single crystal superalloys based on Ni are commonly used as turbine blades in industrial gas turbines for aero engines and power plants. The observation of a stable Co3(Al,W) phase with L12 structure showed... Continue reading "Comparison of Ni-based and Co-based superalloys"DFG SFB/TR103 C6 SAPIENS model platform for Co/Ni-superalloys – integration of experimental and theoretical data
Constitution based functions of the properties of Ni-Co superalloys via CALPHAD are illustrated to define strategies for alloy optimization. The newly established SAPIENS format is extended to an “intelligent”... Continue reading "SAPIENS model platform for Co/Ni-superalloys – integration of experimental and theoretical data"DFG WENDELIB 11.1 Spatially resolved modelling and characterization of (de-)intercalation in Li-Ion battery materials: DFT calculations (SP1)
Lithium ion battery materials undergo significant volume change during charging and discharging, which, dependent on the material, is connected to a change of the crystallographic structure. This causes... Continue reading "Spatially resolved modelling and characterization of (de-)intercalation in Li-Ion battery materials: DFT calculations (SP1)"STKS 11 01 Sustainable development of a thermodynamic steel database: physical properties
Thermodynamic models used in the so called CALPHAD databases, describe the temperature dependence of Gibbs energy of pure elements and its derivatives from room temperature to the melt. Thermodynamic properties... Continue reading "Sustainable development of a thermodynamic steel database: physical properties"Development and application of mathematical models for the establishment of noncommercial and sustainable thermodynamic databases and maintenance tools..Continue reading "Sustainable development of a thermodynamic steel database: mathematical aspects of database structure and data regression strategies"
STKS 11 03 Express Support for CALPHAD users
STKS has expertise in Thermodynamic and Diffusion Calculations and can provide solutions for related problems by internal and external demands. Support on simulations, information about thermodynamic models,... Continue reading "Express Support for CALPHAD users"STKS 11 04 Sapiens Mundi
In order to use all theoretical tools available for modeling Gibbs energies, a new type of CALPHAD Gibbs energy database is created and extended to include more elements such as Co, MN, Nb, Re, Ru, Ti,... Continue reading "Sapiens Mundi"
