Electron-phonon interaction within classical molecular dynamics
Abstract
Here, we present a model for nonadiabatic classical molecular dynamics simulations that captures with high accuracy the wave-vector q dependence of the phonon lifetimes, in agreement with quantum mechanics calculations. It is based on a local view of the e-ph interaction where individual atom dynamics couples to electrons via a damping term that is obtained as the low-velocity limit of the stopping power of a moving ion in a host. The model is parameter free, as its components are derived from ab initio-type calculations, is readily extended to the case of alloys, and is adequate for large-scale molecular dynamics computer simulations. We also show how this model removes some oversimplifications of the traditional ionic damped dynamics commonly used to describe situations beyond the Born-Oppenheimer approximation.
- Authors:
-
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of Tartu, Tartu (Estonia)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Uppsala Univ., Uppsala (Sweden)
- Univ. of Tartu, Tartu (Estonia)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1319238
- Alternate Identifier(s):
- OSTI ID: 1262458
- Grant/Contract Number:
- AC05-00OR22725; AC52-06NA25396; AC52-07NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 94; Journal Issue: 2; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Tamm, A., Samolyuk, G., Correa, A. A., Klintenberg, M., Aabloo, A., and Caro, A. Electron-phonon interaction within classical molecular dynamics. United States: N. p., 2016.
Web. doi:10.1103/PhysRevB.94.024305.
Tamm, A., Samolyuk, G., Correa, A. A., Klintenberg, M., Aabloo, A., & Caro, A. Electron-phonon interaction within classical molecular dynamics. United States. https://doi.org/10.1103/PhysRevB.94.024305
Tamm, A., Samolyuk, G., Correa, A. A., Klintenberg, M., Aabloo, A., and Caro, A. Thu .
"Electron-phonon interaction within classical molecular dynamics". United States. https://doi.org/10.1103/PhysRevB.94.024305. https://www.osti.gov/servlets/purl/1319238.
@article{osti_1319238,
title = {Electron-phonon interaction within classical molecular dynamics},
author = {Tamm, A. and Samolyuk, G. and Correa, A. A. and Klintenberg, M. and Aabloo, A. and Caro, A.},
abstractNote = {Here, we present a model for nonadiabatic classical molecular dynamics simulations that captures with high accuracy the wave-vector q dependence of the phonon lifetimes, in agreement with quantum mechanics calculations. It is based on a local view of the e-ph interaction where individual atom dynamics couples to electrons via a damping term that is obtained as the low-velocity limit of the stopping power of a moving ion in a host. The model is parameter free, as its components are derived from ab initio-type calculations, is readily extended to the case of alloys, and is adequate for large-scale molecular dynamics computer simulations. We also show how this model removes some oversimplifications of the traditional ionic damped dynamics commonly used to describe situations beyond the Born-Oppenheimer approximation.},
doi = {10.1103/PhysRevB.94.024305},
journal = {Physical Review B},
number = 2,
volume = 94,
place = {United States},
year = {Thu Jul 14 00:00:00 EDT 2016},
month = {Thu Jul 14 00:00:00 EDT 2016}
}
Web of Science
Works referenced in this record:
The treatment of electronic excitations in atomistic models of radiation damage in metals
journal, October 2010
- Race, C. P.; Mason, D. R.; Finnis, M. W.
- Reports on Progress in Physics, Vol. 73, Issue 11
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
A simple empirical N -body potential for transition metals
journal, July 1984
- Finnis, M. W.; Sinclair, J. E.
- Philosophical Magazine A, Vol. 50, Issue 1
Electron–phonon coupling in Ni-based binary alloys with application to displacement cascade modeling
journal, April 2016
- Samolyuk, G. D.; Béland, L. K.; Stocks, G. M.
- Journal of Physics: Condensed Matter, Vol. 28, Issue 17
Interatomic potentials for monoatomic metals from experimental data and ab initio calculations
journal, February 1999
- Mishin, Y.; Farkas, D.; Mehl, M. J.
- Physical Review B, Vol. 59, Issue 5
Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001
- Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea
- Reviews of Modern Physics, Vol. 73, Issue 2
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990
- Vanderbilt, David
- Physical Review B, Vol. 41, Issue 11, p. 7892-7895
Tracks and Voids in Amorphous Ge Induced by Swift Heavy-Ion Irradiation
journal, June 2013
- Ridgway, M. C.; Bierschenk, T.; Giulian, R.
- Physical Review Letters, Vol. 110, Issue 24
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Empirical electron-phonon values from resistivity of cubic metallic elements
journal, August 1987
- Allen, Philip B.
- Physical Review B, Vol. 36, Issue 5
Adequacy of damped dynamics to represent the electron-phonon interaction in solids
journal, October 2015
- Caro, A.; Correa, A. A.; Tamm, A.
- Physical Review B, Vol. 92, Issue 14
Including the effects of electronic stopping and electron–ion interactions in radiation damage simulations
journal, December 2006
- Duffy, D. M.; Rutherford, A. M.
- Journal of Physics: Condensed Matter, Vol. 19, Issue 1
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
Electron-Phonon Interactions, Resonances, and Superconductivity in Transition Metals
journal, March 1972
- Gaspari, G. D.; Gyorffy, B. L.
- Physical Review Letters, Vol. 28, Issue 13
Neutron Spectroscopy of Superconductors
journal, October 1972
- Allen, Philip B.
- Physical Review B, Vol. 6, Issue 7
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Ternary Fe–Cu–Ni many-body potential to model reactor pressure vessel steels: First validation by simulated thermal annealing
journal, December 2009
- Bonny, G.; Pasianot, R. C.; Castin, N.
- Philosophical Magazine, Vol. 89, Issue 34-36
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Hybrid continuum–atomistic modelling of swift heavy ion radiation damage in germanium
journal, May 2013
- Daraszewicz, S. L.; Duffy, D. M.
- Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 303
Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations
journal, December 2012
- Schleife, André; Draeger, Erik W.; Kanai, Yosuke
- The Journal of Chemical Physics, Vol. 137, Issue 22