Nano-sized alloys can be stablizied thermodynamically by segregating solute atoms to the grain boundaries to prevent growth. Nano Grain is a package that calculates grain boundary energies for binary nano-sized alloys from easily obtainable materials properties. The binary model was originally reported by Darling et al. [1]. Nano Grain is used as an alloy design and screening tool to predict stable grain sizes.
We strive to make efficient numerical calculations and allow for a straightforward interface to both calculate and visualize the results you are interested in.
[1] K. A. Darling, M. A. Tschopp, B. K. VanLeeuwen, M. A. Atwater, and Z. K. Liu, “Mitigating grain growth in binary nanocrystalline alloys through solute selection based on thermodynamic stability maps,” Comput. Mater. Sci., vol. 84, pp. 255–266, 2014.
If you have any feature requests, please open an issue or send an email to the developers. Pull request are very welcome!
Nano Grain is developed by researchers at the Pennsylvania State University. Please contact Brandon Bocklund bocklund@psu.edu or Dr. Zi-Kui Liu prof.zikui.liu@psu.edu with any questions.