|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Computational Design of Materials
||SEGROcalc: A Software Tool for Integrated Computational Grain Boundary Engineering
||Daniel Scheiber, Anatol Drlicek, Nada Kulo, Jürgen Spitaler, Vsevolod Razumovskiy, Lorenz Romaner
|On-Site Speaker (Planned)
The grain boundary (GB) chemistry plays an important role for production and performance of many technologically relevant materials. By controlling the content of alloying elements at GBs, material properties can be tuned. Therefore, knowledge of the GB chemistry is fundamental for materials engineering. Literature data on segregation from experiment, phenomenological models and simulations are scattered and systematic attempts to collect, unify, and analyze them are needed.
We present SEGROcalc, a combined database and software tool to study and predict segregation on the atomic level. The database contains a vast amount of literature data, as well as the results of systematic high-throughput calculations on segregation energies. Each entry is complemented with the necessary meta-data providing information about material, GB structure, literature source, and method. This allows comparing sources, identifying beneficial alloying elements that increase GB cohesion, simulating and modelling the effect of different heat treatments on the GB chemistry.
||Planned: Supplemental Proceedings volume