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Title: Role of electrons in collision cascades in solids. II. Molecular dynamics

Abstract

In this work, we present a model for the role of electrons in collision cascades in solids in which the coupling between ions and electrons is calculated using first-principles models and introduced into the classical ion equations of motion using our modified Langevin dynamics [A. Tamm et al., Phys. Rev. Lett. 120, 185501 (2018)]. This model gives a full picture of the entire collision process, from the ballistic to the thermal phases of a cascade, giving a detailed representation of the energy exchange between ions and electrons until their final thermalization, removing in this way some ad hoc assumptions used in the state-of-the-art two-temperature model. This work is separated into two papers: Part I [M. Caro et al., Phys. Rev. B 99, 174301 (2019)] reports on the ab initio methodology used to translate stopping power into the parametrized dissipation function. Finally, part II applies the nonadiabatic ion dynamics using the dissipation functions developed in Part I to specific collision cascade events.

Authors:
 [1];  [2];  [3];  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Virginia Polytechnic Institute, Falls Church, VA (United States)
  3. 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:
1543070
Alternate Identifier(s):
OSTI ID: 1511098
Report Number(s):
LLNL-JRNL-764641
Journal ID: ISSN 2469-9950; PRBMDO; 954636
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

Tamm, A., Caro, M., Caro, A., and Correa, A. A. Role of electrons in collision cascades in solids. II. Molecular dynamics. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.99.174302.
Tamm, A., Caro, M., Caro, A., & Correa, A. A. Role of electrons in collision cascades in solids. II. Molecular dynamics. United States. doi:10.1103/PhysRevB.99.174302.
Tamm, A., Caro, M., Caro, A., and Correa, A. A. Tue . "Role of electrons in collision cascades in solids. II. Molecular dynamics". United States. doi:10.1103/PhysRevB.99.174302.
@article{osti_1543070,
title = {Role of electrons in collision cascades in solids. II. Molecular dynamics},
author = {Tamm, A. and Caro, M. and Caro, A. and Correa, A. A.},
abstractNote = {In this work, we present a model for the role of electrons in collision cascades in solids in which the coupling between ions and electrons is calculated using first-principles models and introduced into the classical ion equations of motion using our modified Langevin dynamics [A. Tamm et al., Phys. Rev. Lett. 120, 185501 (2018)]. This model gives a full picture of the entire collision process, from the ballistic to the thermal phases of a cascade, giving a detailed representation of the energy exchange between ions and electrons until their final thermalization, removing in this way some ad hoc assumptions used in the state-of-the-art two-temperature model. This work is separated into two papers: Part I [M. Caro et al., Phys. Rev. B 99, 174301 (2019)] reports on the ab initio methodology used to translate stopping power into the parametrized dissipation function. Finally, part II applies the nonadiabatic ion dynamics using the dissipation functions developed in Part I to specific collision cascade events.},
doi = {10.1103/PhysRevB.99.174302},
journal = {Physical Review B},
number = 17,
volume = 99,
place = {United States},
year = {2019},
month = {5}
}

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