PRL Onboard

This repository is designed to

1. Provide you with the Phases Resarch Lab handbook (in progress), which will be your guide to PRL and Penn State
2. Give you the learning resources to get started with Python, pycalphad (CALPHAD), and atomate (DFT)

Reading

What we do

Before you join PRL and/or to get an idea of our work, please read the following articles:

• Liu, Z. K. First-Principles Calculations and CALPHAD Modeling of Thermodynamics. Journal of Phase Equilibria and Diffusion 30, 517–534 (2009). 10.1007/s11669-009-9570-6

Learning computational thermodynamics

To get started with learning the theoretical and practical skills for success, the following resoures are suggested:

All of these resources are either free or we have physical copies that you can borrow in the lab.

Books

• Python: Effective Computation in Physics - Scopatz and Huff (2015)
• Quantum physics background: Griffiths
• First-principles DFT calcuations: Sholl and Steckel (chapters 1-3)
• Thermodynamics reference: Hillert
• CALPHAD method: Computational Thermodynamics of Materials - Liu and Wang (2016)

Software

• pycalphad: pycalphad.org
• atomate: pythonhosted.com/atomate
• Thermo-Calc: Thermo-Calc documentation and PRL Thermo-Calc slides (to be added)
• pymatgen: pymatgen.org
• Linux terminal: https://linuxjourney.com/

Data

• Materials Project: materialsproject.org
• Springer Materials: http://materials.springer.com/periodictable
• ASM Alloy Database: http://mio.asminternational.org/apd/index.aspx

CALPHAD Databases (TDBs)

• NIMS databases (requires free signup): http://cpddb.nims.go.jp/cpddb/periodic.htm
• NIST Solder Systems: http://www.metallurgy.nist.gov/phase/solder/solder.html
• SGTE pure elements: http://www.crct.polymtl.ca/sgte/index.php?free=1
• PRL curated databases: Ask to be added on Box (required PSU login)

Materials Science Background

These should be considered foundational for graduate study in materials science. These can be good references to refresh yourself

• General: Callister or Abbaschian, Abbaschian, Reed-Hill
• Thermodynamics: Gaskell
• Kinetics: Porter and Easterling (2nd edition)
• Functional materials: Principles of Electronic Materials and Devices - Kasap (3rd edition)

Some miscellaneous textbooks are:

• CALPHAD: Lukas, Sundman, Fries
• Advanced Python: Fluent Python, Ramalho
• Crystallography: Properties of materials anisotropy, symmetry, structure - Newnham
• Solid state physics: Kittel
• Math techniques: Boas

Course

The PRL onboarding course is designed to introduce you to computational thermodynamics from a minimal materials science background.

The course is designed to be completed entirely by self-study. You are encouraged to do exercises in the books along the way and to complete including assignments that will walk you through the first steps of collaborative computational thermodynamics research.

Visit the course directory for the recommend onboarding course. It is still a work in progress.

Open

All of the content and resources provided by this repository are MIT licensed and may be copied, shared and used freely.

The authors ask that you attribute the Phases Research Lab for any content that you use.

Please open issues or pull requests for feedback or contributions!