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This content will become publicly available on April 25, 2017

Title: Impact of Short-Range Forces on Defect Production from High-Energy Collisions

Primary radiation damage formation in solid materials typically involves collisions between atoms that have up to a few hundred keV of kinetic energy. The distance between two colliding atoms can approach 0.05 nm during these collisions. At such small atomic separations, force fields fitted to equilibrium properties tend to significantly underestimate the potential energy of the colliding dimer. To enable molecular dynamics simulations of high-energy collisions, it is common practice to use a screened Coulomb force field to describe the interactions and to smoothly join this to the equilibrium force field at a suitable interatomic spacing. But, there is no accepted standard method for choosing the parameters used in the joining process, and our results prove that defect production is sensitive to how the force fields are linked. A new procedure is presented that involves the use of ab initio calculations to determine the magnitude and spatial dependence of the pair interactions at intermediate distances, along with systematic criteria for choosing the joining parameters. Results are presented for the case of nickel, which demonstrate the use and validity of the procedure.
 [1] ;  [2] ;  [1] ;  [1] ;  [1] ;  [3] ;  [4] ;  [1] ;  [5] ;  [6] ;  [7]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science of Technology
  2. Univ. of Tartu (Estonia). Inst. of Technology; Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science and Technology Division
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science and Technology Division
  4. Purdue Univ., West Lafayette, IN (United States)
  5. Univ. of Tartu (Estonia). Inst. of Technology
  6. Uppsala Univ. (Sweden)
  7. Carnegie Mellon Univ., Pittsburgh, PA (United States). Pittsburgh Supercomputer Center
Publication Date:
OSTI Identifier:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 12; Journal Issue: 6; Journal ID: ISSN 1549-9618
American Chemical Society
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
74 ATOMIC AND MOLECULAR PHYSICS interatomic potentials; atomic displacements; molecular dynamics