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