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RAP 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

opportunity location
50.64.21.C0643 Gaithersburg, MD

NIST only participates in the February and August reviews.


name email phone
Lucas Michael Hale 301.975.5122


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

Calculation methods will be integrated into the iprPy calculation framework [1], with source code available on github

[1] 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

key words
molecular dynamics; metals; semiconductors; crystal defects; liquid metals


Citizenship:  Open to U.S. citizens
Level:  Open to Postdoctoral applicants


Base Stipend Travel Allotment Supplementation
$82,764.00 $3,000.00
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