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Lucas Hale (Fed)

NRC Postdoc - Materials Scientist

My interests are in understanding and using classical atomistic methods for investigating mechanical behaviors of materials at the atomic level. In particular, using classical molecular dynamics to investigate the behavior and interactions of dislocations influenced by other crystalline defects.  

I am the content manager for the Interatomic Potential Repository Project, which hosts 150+ classical interatomic potentials across a wide range of materials. My work on the project involves performing high-throughput calculations of basic materials properties using the different atomic models. This assists molecular dynamics users by providing the necessary information for them to select an interatomic potential suitable to their interests. 

I have a few github projects related to my research:

  • atomman Python package. The atomman package is designed for interacting with and manipulating large-scale atomic systems. The package contains tools for creating and analyzing crystalline defects, as well as support for setting up, running, and processing LAMMPS simulations.
  • iprPy calculation framework. The iprPy framework is composed of a collection of tools, resources and scripts designed to facilitate the development of high-throughput calculations of atomistic simulations. Included in iprPy is the calculation scripts used to evaluate the materials properties hosted on the Iteratomic Potential Repository website.


Vacancy Dissociation in BCC Screw Dislocation Cores

Lucas M. Hale, Yuri Mishin, Chandler A. Becker
The interaction between screw dislocations and vacancies in body-centered cubic metals is investigated using molecular dynamics simulations. For thirteen
Created September 24, 2019, Updated June 15, 2021