Dynamic Atomistic Predictions of Crystalline, Crystal Defect and Liquid Metal Properties

RAP opportunity at National Institute of Standards and Technology     NIST

Dynamic Atomistic Predictions of Crystalline, Crystal Defect and Liquid Metal Properties

Location

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.

Advisers
name email phone
Lucas Michael Hale [email protected] 301.975.5122
Description

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 [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

Eligibility

Citizenship:  Open to U.S. citizens

Level:  Open to Postdoctoral applicants

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