Computational materials science: liquid-to-solid metal phase changes

This project involves  atomic-scale computational modeling of novel metal alloys that our group has produced. Your interest will help determine the direction of your project, which may include lead-free brass alloys for drinking water applications, bulk metallic glasses (amorphous metals) and more. The alloys we produce are all multi-component (many different elements) which allows us to tailor properties for specific applications. 

You will learn about and use density functional theory (DFT) and other computational physics methods to study the quantum mechanical foundations of material properties. This is particularly challenging for complex compositions. We are using and developing cutting edge strategies, including using machine-learned force fields, to create meaningful models while working within computational limitations (but we have a huge allocation on a supercomputer through ACCESS, and you will learn to use that resource). It’s ok if you haven’t used these techniques before, or even if you’ve never heard of them - we will train you to use them effectively. 

You will leverage the work done by a current group member for the study of solidification during casting of our novel brass alloys. Some of our alloy compositions exhibit less solidification shrinkage than conventional yellow brass, which means they would have fewer defects if used for cast metal products. Understanding shrinkage experimentally is difficult because it requires measurements on metals in the liquid state, so we are determining the structures and volumes of both solid and liquid phases computatonally. Your work may build on this work with other copper based alloys, or it could stretch into modeling solidification of bulk metallic glasses (BMGs), which are specific compositions that can remain amorphous even in the solid phase with the right thermal processing and have impressive properties.

This work will be done as part of a large collaborative group! Your advisors will include Prof Bassman, her Australian collaborator Prof Kevin Laws (leader of the experimental work and expert in BMGs), Prof Ritz, and at least two HMC alumni who are experts in computational materials science. See keets.org for more on Prof Bassman’s long-running collaboration and https://pages.hmc.edu/eritz/ for Prof Ritz’s work. This is our first project together!  While your contribution to the project will be computational, these alloys are actually being created in the lab by other team members, meaning that your work can have a large impact in guiding real-world outcomes.

New group members will be invited to join current members at the TMS conference in March 2026 (last year our group won a best poster prize). We aim for you to present at this or another conference in the following academic year, and this work could lead to a first-author journal paper.

Essay Prompt: What is your motivation to conduct research in general and in this project in particular? Describe your relevant background and/or desire to learn specified skills. 

Also please:

• Explain how many units you would like to sign up for (between one and three) in spring 2026 (and fall 2026, as students typically continue on projects) and how adding these additional units would fit into your academic plan. Note that each unit requires approximately three hours of research work per week plus a meeting.
• Provide names of two HMC professors who could provide references on your work style (please say the context in which they know you)

Very soon after the application window closes, applicants will be selected for an interview with Profs Bassman and Ritz.