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. 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 (we have a huge allocation on a supercomputer though!)

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. 

You will be part of a longstanding collaboration among HMC students, researchers at the University of New South Wales in 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 physics alumni PhD students and a chemistry alum professor at UC Merced. We aim for Fellows 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.

Although we have support from the National Science Foundation for students to travel to UNSW in Sydney for summer research, we can not plan on Australian travel restrictions being lifted in time to arrange that, and we plan for HMC and UC Merced students to work at HMC in summer 2022. If travel is permitted, we will consider changing the plan (and we hope we will have a full group of experimental and computational students going to Australia next year!)

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 member Anna Soper ‘22 (Math-Physics major).

Representative publication
Logistics Information:
Project categories
Chemistry
Engineering
Physics
Materials Science
Numerical Modeling
Student ranks applicable
Sophomore
Junior
Student qualifications

All of this work can be done using skills from HMC core classes (i.e. Chem23 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 2022.

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
Compensation
Academic Credit
Paid Research
Number of openings
1
Techniques learned

Some skills you will develop include: 

  • density functional theory (theory and implementation)
  • high performance computing
  • thermodynamic modeling
  • scientific communication
  • international collaboration

 

Contact Information:
Mentor name
Lori Bassman
Mentor email
bassman@hmc.edu
Mentor position
Faculty
Name of project director or principal investigator
Lori Bassman
Email address of project director or principal investigator
bassman@g.hmc.edu
1 sp. | 0 appl.
Hours per week
Spring - Part Time (+1)
Spring - Part TimeSummer - Full Time
Project categories
Chemistry (+4)
ChemistryEngineeringPhysicsMaterials ScienceNumerical Modeling