Opportunity at National Institute of Standards and Technology NIST
Dynamic Atomistic Predictions of Crystalline, Crystal Defect and Liquid Metal Properties
Material Measurement Laboratory, Materials Science and Engineering Division
Please note: This Agency only participates in the February and August reviews.
|Lucas Michael Hale
Classical interatomic potentials provide a means of linking atomic interactions to larger scale dynamic materials properties. A primary challenge with these investigations is that the predicted results are often extremely sensitive to the choice of interatomic potential. This research will focus on performing high throughput calculations to explore dynamic property predictions across interatomic potentials, temperatures, and atomic configurations. An understanding of statistical analysis is important for processing the time series results of individual calculations as well as comparing multiple calculations. Experience with coding, web design and database interactions will help as all source code, calculation methods, and results will be made openly available as described below.
Processed results will be presented on the NIST Interatomic Potentials Repository, with raw data accessible from a CDCS database hosted at https://potentials.nist.gov/.
Calculation methods will be integrated into the iprPy calculation framework , with source code available on github.
 L.M. Hale, Z.T. Trautt, and C.A. Becker (2018), "Evaluating variability with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic constants," Modelling and Simulation in Materials Science and Engineering, 26, 055003. DOI: 10.1088/1361-651X/aabc05
molecular dynamics; metals; semiconductors; crystal defects; liquid metals
Open to U.S. citizens
Open to Postdoctoral applicants