Shodor

a national resource for computational science education

HOME BWSIP Shodor Blue Waters

View Position
Position TitleMD Simulations of Acoustically-Controlled Defect Dynamics in FCC Solids
SummaryThe primary goal of this internship is to assist mathematics, computer science and physics faculty in molecular dynamics simulations, visualizations and analyses which track thermally-induced vacancy transitions. Long time-scale MD simulations test long-term defect dynamics in hexagonal and FCC solids with induced acoustic standing waves and Lennard-Jones or related interatomic potentials. The intern will adapt code developed by previous student researchers and faculty in this ongoing research. Testing will occur on a local Linux cluster before large-scale production runs on OSC's Oakley and NCSA's Blue Waters.
Job DescriptionThe ongoing research project uses Petascale parallel processing to aid analyses over large parameter spaces of varied temperatures, pressures, interatomic potentials, and acoustic standing waves within a crystalline lattice. One goal is to confirm theoretical justifications and dynamic Monte Carlo simulations suggesting that vacancies and other defects tend to locate near acoustic wave anti-nodes. This prediction offers an analog of Born's principle. Such classical analogs of this fundamental principle of QM are of interest to researchers of analog models of quantum gravity.

In this 2018-19 internship, the student will take previous LAMMPS, C and Python code for Lennard-Jones lattices, and extend the analysis to a broader class of radial-dependent interatomic potentials using the LAMMPS pair_style table command and also track vacancy transitions on much longer time scales. Some pre- and post-processing will employ the Pizza.py toolkit written in Python. The final phase of the work will expose the intern to visualization tools such as Paraview and related MD simulations of interest for research in acoustic metrics and analog quantum gravity.

While the project employs classical molecular dynamics to advance research in mathematical and theoretical physics, the purpose of the internship is broader. Through exposure to visualization tools, parallel algorithms and core concepts of solid-state physics, the intern will also gain a foundation for research in materials science & engineering.
Use of Blue WatersThe group presently has a BW Education Allocation through June 30, 2018. The intern will assist this work and an anticipated new allocation building on previous research. The high performance of the Blue Waters system plays a key role for this research because of the large parameter spaces of varying interatomic potentials, temperatures, pressures and acoustic standing waves. Furthermore, the probability density functions of vacancy locations will be computationally approximated through very long-term LAMMPS simulations since vacancy transitions are relatively rare, thermally-induced events.
Conditions/QualificationsMust have a strong background or demonstrated ability in mathematics and/or computer programming, core knowledge in physics, and basic knowledge of C, FORTRAN or Python. Candidates should have the ability or motivation for self-directed code adaptation, and maturity conducive to self-directed as well as collaborative research. Available on location for full-time internship in summer 2018, plus additional work (on location or remotely) during the 2018-19 academic year averaging between 4 to 8 hours of work per week.
Start Date05/31/2018
End Date05/31/2019
LocationBluffton University
Bluffton, Ohio
Mathematical and Physical Sciences Department
Division of Natural and Applied Sciences
Interns
Christopher Harnish