SEGROcalc is a software tool which enables the calculation of segregation at grain boundaries in metals.
Segregation of solute elements to grain boundaries is a key factor for the production and the performance of many technologically relevant materials. It influences fundamental material properties such as formability, crack propagation, grain growth, precipitation, diffusivity or electric conductivity. By controlling the segregation state, a lever for developing materials of superior properties can be obtained.
The software tool SEGROcalc aids the materials developer to inspect and predict the segregation state for a wide range of materials. SEGROcalc determines the concentration of solute elements at the GB, i.e. the local GB chemistry as a function of temperature. Furthermore, it also calculates the mechanical strengthening of GBs. The central quantity, the segregation energy, is provided by a database which contains experimental data, results from phenomenological models and also highly precise data based on density functional theory (DFT). SEGROcalc allows you to compare and analyze the different sources and get the most complete overview of the current state of knowledge of segregation in a material.
SEGROcalc is developed at MCL and the software with the underlying database will be continuously extended and improved. The current entries in the database for DFT data are shown HERE. If your are interested to try SEGROcalc1.0 please get in contact with us (daniel.scheiber(at)mcl.at).