NCSI: MD Simulation and Visualization of Acoustically-Controlled Defect Dynamics in FCC and Si Lattices

Status	Completed
Mentor Name	Stephen Harnish
Mentor's XSEDE Affiliation	Education Allocation
Mentor Has Been in XSEDE Community	4-5 years
Project Title	MD Simulation and Visualization of Acoustically-Controlled Defect Dynamics in FCC and Si Lattices
Summary	The primary goal of this XSEDE EMPOWER apprenticeship 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, FCC and diamond Si lattices with induced acoustic standing waves and Lennard-Jones (LJ), Stillinger-Weber (SW) or related interatomic potentials. The apprentice 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 Owens and/or NCSA's Blue Waters.
Job Description	The 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. For this summer 2019 XSEDE EMPOWER apprenticeship, the student will utilize previous knowledge of LAMMPS, C and Python code for LJ or SW lattices, and extend the analysis to a broader class of radially-dependent interatomic potentials using the LAMMPS pair_style table command. The final phase of the work will expose the apprentice to visualization tools such as Paraview or Oculus Rift 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 apprenticeship is broader. Through exposure to visualization tools, parallel algorithms and core concepts of solid-state physics, the apprentice will also gain a foundation for research in materials science & engineering.
Computational Resources	The group presently has OSC and BW Education Allocations. The apprentice would assist this general research and an anticipated extension of the BW allocation. The high performance of the Ohio Supercomputer Center and Blue Waters systems can play 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.
Contribution to Community
Position Type	Apprentice
Training Plan	Because of the strengths of the proposed student, I would primarily start by exposing him to the excellent tutorial resources of the OSC and BW systems. I would also direct him to the BW Petascale Institute documents and resources from previous years.
Student Prerequisites/Conditions/Qualifications	The ideal apprentice must 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 for full-time apprenticeship in summer 2019. The proposed student would be such an ideal apprentice.
Duration	Summer
Start Date	05/27/2019
End Date	08/02/2019