The impact of short-range forces on high-energy atom collisions in displacement cascades.

ORAL

Abstract

Simulation of primary radiation damage formation in solid materials involves collisions between atoms with a few hundred keV of kinetic energy. As a result, during these collisions, the distance between two colliding atoms can approach 0.05 nm. For such small atomic separations, interatomic potentials significantly underestimate the potential energy. The common practice involves using a screened Coulomb pair potential to describe the high-energy interactions and to smoothly join this to the equilibrium potential. However, there is no standard method for choosing the joining parameters and defect production during cascade evolution has been shown to be sensitive to how the joining is done. We developed a new procedure, which includes the use of ab initio, calculations to determine the pair interactions at intermediate distances, together with systematic criteria for choosing the joining parameters. Results are presented for the case of nickel.

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Authors

  • German Samolyuk

    Oak Ridge National Lab, USA, Materials Science & Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37830, USA, Oak Ridge National Laboratory

  • Roger Stoller

    Oak Ridge National Lab, USA

  • Artur Tamm

    Institute of Technology, University of Tartu, Estonia

  • Laurent Beland

    Oak Ridge National Lab, USA

  • G.Malcolm Stocks

    Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge National Lab, USA, ORNL, Oak Ridge National Laboratory

  • Alfredo Caro

    Los Alamos National Laboratory, USA

  • Lyudmila Slipchenko4

    Purdue University, USA

  • Yury Osetskiy

    Oak Ridge National Lab, USA

  • Alvo Aabloo

    Institute of Technology, University of Tartu, Estonia

  • Mattias Klintenberg

    Uppsala University, Sweden

  • Yang Wang

    Pittsburgh Supercomputing Center, Carnegie Mellon University, Pittsburgh Supercomputer Center, Carnegie-Mellon University, US