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// ---------------------------------------------------------------------
VERSION: JULY, 2018
// ---------------------------------------------------------------------
This package contains the commands necessary to calculate and apply
electronic stopping effects via an inelastic energy-loss (IEL) force.
A detailed description of this method can be found in the following
papers:
J.A. Stewart, G. Brookman, P. Price, M. Franco, W. Ji, K. Hattar,
R. Dingreville (2018) Characterizing single isolated radiation-damage
events from molecular dynamics via virtual diffraction methods.
Journal of Applied Physics, 123(16), 165902.
C.W. Lee, J.A. Stewart, S.M. Foiles, R. Dingreville, and A. Schleife
(2020) Multiscale simulations of electron and ion dynamics in
self-irradiated silicon. Physical Review B, 102(2), 024107.
// ---------------------------------------------------------------------
USAGE AND INPUT:
electron/stopping/fit: Calculates electronic stopping power and
cumulative energy lost to the electron gas via a quadratic
functional and applies a drag force to the classical equations
of motion for atoms moving above some cutoff velocity.
Usage : fix edrag all electron/stopping/fit 4.63 3.3e-3 4.0e-8
Input : - Lower energy cutoff (Upper cutoff is assumed
to be 2x this value for truncation)
- Linear coefficient
- Quadratic coefficient (Usually taken = 0)
// ---------------------------------------------------------------------
AUTHOR INFORMATION:
The primary contributors to this package are:
Stephen M. Foiles (Sandia National Laboratories)
James A. Stewart (Sandia National Laboratories)
// ---------------------------------------------------------------------
ACKNOWLEDGEMENTS:
Thanks for additional contributions and development goes to:
Remi Dingreville (Sandia National Laboratories)
Elton Y. Chen (Sandia National Laboratories)
// ---------------------------------------------------------------------