Computational materials science: novel lead-free brass

Due to the severe health impacts of environmental lead, there is an urgent need to eliminate it from infrastructure and products, with a particular focus on the lead-containing brass alloys used in plumbing. This project is aimed at development of new non-toxic and industrially-viable brass alloys, which will be a critical contribution toward meeting the global challenge of eliminating lead-containing brasses within the next decade. 

Current alternatives for leaded brass have manufacturing, material property and cost limitations. However, a family of brass alloys that was developed by previous HMC students along with our group’s Australian* collaborators is an excellent base for a new family of alloys that will fill the materials gap left by the exit of leaded brasses. These alloys are compositionally-complex, meaning that they have significant fractions of four or more elements. 

This project is first-principles, atomic-scale computational modeling of proposed alloys (see other posting for corresponding experimental work). You will learn about and use density functional theory (DFT) and other computational physics methods to study the quantum mechanical foundations of material properties. Goals include understanding the stability of phases in new alloy systems and understanding mechanisms through which composition determines ductility. These are particularly challenging tasks for our case of complex compositions, and we are developing novel strategies 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!)

*Our group travels to the University of New South Wales in Sydney, Australia for summer research! Background learning work in spring is important so students can be prepared for this experience. See for more about our collaboration on this project and others. In addition to the standard research stipend, travel and living expenses are covered.

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 2024 (and fall 2024, 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)

  • Submit on URO or email to your resume or, if you don’t have one, a list of activities that you are involved in at HMC (extracurricular activities, projects, or anything outside of academics). 

Very soon after the application window closes, applicants will be selected for an interview with Prof Bassman and a current group member. 

Name of research group, project, or lab
Laspa Fellowship in Applied Mechanics
Why join this research group or lab?

The Laspa Fellowship focuses on developing analytical and computational skills and methods that can be applied to maximize the impact of experiments. Our team works to develop novel compositionally-complex alloys, metallic alloys that show great promise for vastly superior properties compared to those of traditional alloys, for a variety of applications. 

You will be part of a longstanding collaboration among HMC students, researchers at UNSW in Sydney, Australia, and HMC physics/chemistry alumni who are experts in computational physics. We meet regularly with this mentor team (biweekly during semesters, weekly in summer), which includes a physics alumni PhD student, a physics alum at a national lab, and a chemistry alum professor at UC Merced. Students in our Australia group will be from both HMC and Merced. We aim for all group members to make contributions worthy of co-authorship on at least one journal paper and/or conference presentation. Four recent Fellows doing computational work have first-author publications and several have won best poster awards at conferences.

In addition to the support of the Laspa Fellowship, this work is funded by the National Science Foundation through a program that specifically supports international research experience for students at UNSW in Australia, and our summer research takes place there! The NSF grant, and hence this opportunity, is open to US citizens and permanent residents.

If you would like to learn more about the specifics of our work and group, don’t hesitate to reach out to Prof Bassman and/or current group members Lucien Tsai ‘24 (Physics major) about the computational collaboration and Carmen Horenstein '25 (Engineering major) about travel to Australia.

Representative publication
Logistics Information:
Project categories
Materials Science
Numerical Modeling
Student ranks applicable
Student qualifications

All of this work can be done using skills from HMC core classes (i.e. core chemistry and CS5). Knowledge from quantum and statistical mechanics/physical chemistry is also relevant and we encourage applications from students who either have taken these courses or intend to take some of them in spring or fall 2024. The work is mainly using established computational tools, with some script writing to automate your processes (it is not primarily a coding project).

No part of this projects involves quick and easy work! We have a terrific network of collaborators including HMC alumni, but you must be a determined, independent learner.

Time commitment
Spring - Part Time
Summer - Full Time
Academic Credit
Paid Research
Number of openings
Techniques learned

Some skills you will develop include: 

  • density functional theory (theory and implementation)
  • high performance computing
  • thermodynamic modeling
  • statistical mechanics tools
  • scientific communication
  • international collaboration
Project start
January 2024
Contact Information:
Lori Bassman
Name of project director or principal investigator
Lori Bassman
Email address of project director or principal investigator
1 sp. | 1 appl.
Hours per week
Spring - Part Time (+1)
Spring - Part TimeSummer - Full Time
Project categories
Numerical Modeling (+4)
ChemistryEngineeringPhysicsMaterials ScienceNumerical Modeling