Undergraduate Research:

Projects in Computational Materials Research

Contact: N. A. W. Holzwarth, Department of Physics,
Phone: 336-758-5510, email: natalie@wfu.edu
Our research group is devoted to the development and use of computational tools to model the fundamental and technological properties of materials. Students at all levels who are interested in computation and in modeling materials at the atomic scale are welcome to join our efforts. A list of some recent student projects and some general ideas of sample projects are listed below.

Previous students

  • Hannah Zhang (BS in Physics May 2015)
  • Zac Pipkorn (BS in Physics May 2015)
  • Cameron Kates (BS in Physics May 2014)
  • Jamie Drewery (BS in Physics May 2014)

    • General ideas

    1. Investigation of stable structures of known and new ion conducting crystals
      In the past several years, our group has investigated crystals related to a solid electrolyte crystal known as LiPON composed of mobile Li ions in a framework composed of phosphorus, oxygen, and nitrogen. For example from the known structure of LiPO3 (shown in the left diagram below) we asked the question "what would happen if we could replace some of the oxygen atoms with nitrogen". We found that the structure changed to a much simplier structure shown on the right diagram below.
      Ball and stick diagram of natural LiPO3 Ball and stick diagram of computed Li2PO2N
      Balls represent Li (white), oxygen (blue), and phosphorus (yellow) Balls represent Li (white), oxygen (blue), nitrogen (green), and phosphorus (yellow)
      We would like to extend this type of stable structures investigation to new electrolyte materials which have recently been found in experimental studies to have higher conductivity than LiPON. Students interested in this project would learn how to use computational tools and to interpret the results.

    2. Macroscopic-microscopic models of conduction in materials For a computational physicist, it is often the goal to develop an atomic scale model of materials in order to understand their fundamental properties. However, it is also often useful to develop a intermediate scale models such as the equivalent circuit shown below
      Equivalent circuit for a typical material used in batteries.
      We would like to ask the question: What is the simplest atomic scale model consisting of charged ions with harmonic and Coulombic forces that is consistent with some equivalent circuits such as the one shown above? This project involves applying Newton's laws to a constructed system of charged ions in response to applied frequency-dependent electric fields.
    3. Program and database development for electronic structure calculations For the past several years, our group has been involved with developing codes and atomic data for electronic structure calculations as described on the webpages http://www.wfu.edu/~natalie/papers/pwpaw/man.html and http://www.wfu.edu/~natalie/papers/pwpaw/periodictable/periodictable.html. Several undergraduate and graduate students have been involved with this project in the past. Students joining this project have the opportunity to run computer codes for modeling simple materials, to use perl and matlab scripts to help with data manipulation, and to generally improve the computer codes themselves.