First-principles simulation of the electronic stopping power of He ions in Al at finite temperature

Su-Na Pang, Feng Wang, Ya-Ting Sun, Fei Mao, and Xiao-Li Wang
Phys. Rev. A 105, 032803 – Published 10 March 2022

Abstract

The electronic stopping power of low-energy He projectile particles moving through an Al film under channeling and off-channeling trajectories and its temperature dependence are studied by combining the time-dependent density-functional-theory method with molecular dynamics simulations. The results show that the effect of target temperature on target stopping power can be divided into two aspects which are derived from the target electron and target ion. Below 500 K, the effect of the target-electron temperature on target stopping power is almost negligible. The influence of the target-ion temperature on target stopping power can be divided into two aspects which are derived from the displacement and energy dissipation of target ions. The displacement of the target ion can result in two trends that change the target stopping power: (1) The target ion is closer to the center of lattice channel after displacement, which leads to the increase of target stopping power. (2) The target ion is farther away from the center of the lattice channel after displacement, which leads to the decrease in target stopping power. As the temperature increases, the target ions are more likely to appear farther away from the lattice channel than closer to the center of the lattice channel, so the average displacement of the target ions will lead to a decreasing trend of the target stopping power with the increase of temperature. Under the condition of a given ionic density in the target, the energy dissipation capacity of target ions increases with the increase of temperature, resulting in the tendency of the target stopping power to increase with the increase of temperature. Our calculated stopping powers are in good agreement with the experimental data and reproduced the deviation from velocity proportionality found in the experimental results for a He+ ion in Al, validating our approach and numerical implementation.

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  • Received 10 September 2021
  • Accepted 22 February 2022

DOI:https://doi.org/10.1103/PhysRevA.105.032803

©2022 American Physical Society

Physics Subject Headings (PhySH)

Atomic, Molecular & OpticalCondensed Matter, Materials & Applied Physics

Authors & Affiliations

Su-Na Pang1, Feng Wang1,*, Ya-Ting Sun1, Fei Mao2,†, and Xiao-Li Wang3

  • 1School of Physics, Beijing Institute of Technology, Beijing 100081, China
  • 2School of Nuclear Science and Technology, University of South China, Hengyang 421001, China
  • 3School of Mechanical Engineering, Beijing Institute of Technology, Beijing 100081, China

  • *wangfeng01@tsinghua.org.cn
  • maofei@mail.bnu.edu.cn

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Vol. 105, Iss. 3 — March 2022

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