Role of electrons in collision cascades in solids. I. Dissipative model
Abstract
In this article, we present a detailed model for the nonadiabatic coupling between ions and electrons in energetic ion-solid interactions over a wide range of energies in concentrated solid-solution fcc alloys of the 3d transition metals Ni, Co, Fe, and Cr. The model is based on general statistical mechanical principles and results in a stochastic modification of the classical nuclei motion which is parameterized by the first-principles calculation of a dissipation function produced by explicit time-dependent electronic evolution. This model provides a full picture of an entire collision process, from the ballistic to the thermal phases of a cascade, giving a detailed description of the energy exchange between ions and electrons till their final thermalization, removing in this way some ad hoc assumptions used in the state-of-the-art atomistic two-temperature models. Here, this work is separated in two papers; in the present Part I, we report on the ab initio methodology used to translate stopping power and electron-phonon interaction into a parameterized dissipation function; Part II, to be published, addresses the nonadiabatic ion dynamics using our modified Langevin dynamics [Tamm et al. Phys. Rev. Lett. 120, 185501 (2018)] applying the dissipation functions developed here to specific collision cascade events.
- Authors:
-
- Virginia Polytechnic Inst., Falls Church, VA (United States)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- George Washington Univ., Ashburn, VA (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1548343
- Alternate Identifier(s):
- OSTI ID: 1511099
- Report Number(s):
- LLNL-JRNL-764609
Journal ID: ISSN 2469-9950; PRBMDO; 954257
- Grant/Contract Number:
- AC52-07NA27344; 2014ORNL1026
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 99; Journal Issue: 17; 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
Caro, M., Tamm, A., Correa, A. A., and Caro, A. Role of electrons in collision cascades in solids. I. Dissipative model. United States: N. p., 2019.
Web. doi:10.1103/PhysRevB.99.174301.
Caro, M., Tamm, A., Correa, A. A., & Caro, A. Role of electrons in collision cascades in solids. I. Dissipative model. United States. https://doi.org/10.1103/PhysRevB.99.174301
Caro, M., Tamm, A., Correa, A. A., and Caro, A. Tue .
"Role of electrons in collision cascades in solids. I. Dissipative model". United States. https://doi.org/10.1103/PhysRevB.99.174301. https://www.osti.gov/servlets/purl/1548343.
@article{osti_1548343,
title = {Role of electrons in collision cascades in solids. I. Dissipative model},
author = {Caro, M. and Tamm, A. and Correa, A. A. and Caro, A.},
abstractNote = {In this article, we present a detailed model for the nonadiabatic coupling between ions and electrons in energetic ion-solid interactions over a wide range of energies in concentrated solid-solution fcc alloys of the 3d transition metals Ni, Co, Fe, and Cr. The model is based on general statistical mechanical principles and results in a stochastic modification of the classical nuclei motion which is parameterized by the first-principles calculation of a dissipation function produced by explicit time-dependent electronic evolution. This model provides a full picture of an entire collision process, from the ballistic to the thermal phases of a cascade, giving a detailed description of the energy exchange between ions and electrons till their final thermalization, removing in this way some ad hoc assumptions used in the state-of-the-art atomistic two-temperature models. Here, this work is separated in two papers; in the present Part I, we report on the ab initio methodology used to translate stopping power and electron-phonon interaction into a parameterized dissipation function; Part II, to be published, addresses the nonadiabatic ion dynamics using our modified Langevin dynamics [Tamm et al. Phys. Rev. Lett. 120, 185501 (2018)] applying the dissipation functions developed here to specific collision cascade events.},
doi = {10.1103/PhysRevB.99.174301},
journal = {Physical Review B},
number = 17,
volume = 99,
place = {United States},
year = {Tue May 07 00:00:00 EDT 2019},
month = {Tue May 07 00:00:00 EDT 2019}
}
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