Brandon is a Ph.D. student in Materials Science and Engineering at the Pennsylvania State University.

He is currently working on computational thermodynamics (CALPHAD modeling) as a core developer of ESPEI and pycalphad. He is also interested in uncertainty quantification, density functional theory, and other atomistic techniques. He enjoys studying any useful materials, but especially in the determination and modeling of phase diagrams for metals and ceramics.

Brandon earned his B.S. in Materials Science and Engineering from Michigan State University in 2016 with experimental experience in developing low-temperature solid oxide fuel cell cathode materials.


On my Github page you can find my projects and those I contribute to

  • pycalphad - a Python library for thermodynamic modeling, calculations and visualizations. R. Otis & Z.-K. Liu. pycalphad: CALPHAD-based Computational Thermodynamics in Python. J. Open Res. Softw. 5, 1 (2017). doi.org/10.5334/jors.140

  • ESPEI - ESPEI, or Extensible Self-optimizing Phase Equilibria Infrastructure, is a tool for automated thermodynamic database development within the CALPHAD method leveraging pycalphad.

  • atomate - a high-throughput computational materials science framework built on pymatgen, FireWorks and custodian Mathew, K. et al. Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows. Comput. Mater. Sci. 139, 140–152 (2017). doi.org/10.1016/j.commatsci.2017.07.030.

  • nanograin - A tool for implementing grain boundary segregation models for nano-sized grains

  • PRL onboard - An open-source course (based on closed-source books) for new computational materials scienctists to learn Python in the context of state of the art tools for first-principles calculations and CALPHAD modeling

  • Rp Plotter - an EIS analysis tool that generates polarization resistance plots as a function of temperature

Selected Publications

  1. K. Mathew, J. H. Montoya, A. Faghaninia, S. Dwarakanath, M. Aykol, H. Tang, I. Chu, T. Smidt, B. Bocklund, M. Horton, J. Dagdelen, B. Wood, Z.-K. Liu, J. Neaton, S. P. Ong, K. Persson, and A. Jain, “Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows,” Comput. Mater. Sci., 139 (2017), pp. 140–152. doi.org/10.1016/j.commatsci.2017.07.030.


Brandon Bocklund's resume

Contact me

I am best reached by email at bocklund@psu.edu

You can connect with me on Twitter or LinkedIn