pySSpredict

Description

pySSpredict is a Python-based tool for Solid-solution Strengthening prediction for complex-concentrated alloys. It can be easily installed on the high-throughput computation resources and integrated with TC-Python for desiging high-temperature high-strength structural materials. Contact email: [email protected].

Publications

1. Wen, D., Titus, M.S., 2023. pySSpredict: A python-based solid-solution strength prediction toolkit for complex concentrated alloys. Computational Materials Science.

2. Wen, D., Chang, C.H., Matsunaga, S., Park, G., Ecker, L., Gill, S.K., Topsakal, M., Okuniewski, M.A., Antonov, S., Johnson, D.R. and Titus, M.S., 2020. Structure and tensile properties of Mx (MnFeCoNi) 100-x solid solution strengthened high entropy alloys. Materialia, 9, p.100539.

Models

Solid solution strengthening models:
FCC edge dislocation-solute interaction C. Varvenne, G.P.M. Leyson, M. Ghazisaeidi, W.A. Curtin (2017)
BCC edge dislocation-solute interaction F. Maresca, W.A. Curtin (2019)
BCC screw dislocation-solute interaction F. Maresca, W.A. Curtin (2019)
BCC screw dislocation-solute Suzuki model S.I. Rao, C. Woodward, B. Akdim, O.N. Senkov, D. Miracle (2021)

Examples

Jupyter notebooks:
Simple calculations and plots
FCC_edge
BCC_edge
BCC_screw

FCC edge dislocation-solute interaction

Pseudo-ternary FeMnCoNi+Al FCC complex concentrated alloys predicted by the edge dislocation model. Adapted from study

BCC screw dislocation-solute interaction

Ternary NbMoW BCC alloys predicted by the screw dislocation-solute interaction model.

BCC screw dislocation-solute Suzuki model

Yield stress-tempreature relationship of BCC TiNbZr alloy predicted by the Suzuki model.

Options for high-throughput calculations and materials selection

See this example Jupyter Notebook for high-throughput calculations.

You can use pySSpredict together with TC-python for both mechanical properties and phase stability predictions. See this Jupyter Notebook that runs on the cluster.

Install

• Clone the project.
• In the project directory:
  pip install .

Future: Model Implementations

• Ductility model for BCC materials.