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Stopping power beyond the adiabatic approximation.

M Caro¹, A A Correa², E Artacho^3,4,5

¹Department of Mechanical Engineering, Virginia Polytechnic Institute and State University, Falls Church, VA, 22043, USA. smagda1@vt.edu.

Scientific Reports

|June 3, 2017

Summary

This summary is machine-generated.

Energetic ions in solids cause energy loss through nuclear and electronic stopping. This study reveals non-adiabatic effects, particularly core level ionization, significantly alter inter-ionic forces and increase nuclear stopping power beyond predictions.

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Area of Science:

Materials Science
Atomic and Molecular Physics
Computational Physics

Background:

Energetic ions in solids dissipate energy via nuclear and electronic stopping.
The adiabatic approximation separates ion and electron interactions, treating forces from the electronic ground state.
Non-adiabatic effects consider how electronic excitations modify atomic bonding and interatomic forces.

Purpose of the Study:

To investigate the impact of electronic excitations on inter-ionic forces in energetic ion-solid interactions.
To analyze non-adiabatic effects beyond the standard adiabatic approximation.
To quantify the influence of electronic excitations on nuclear stopping power.

Main Methods:

Utilized time-dependent density functional theory (TD-DFT).
Employed forces derived from Ehrenfest dynamics, dependent on time-dependent electronic density.
Modeled a nickel (Ni) projectile interacting with a nickel (Ni) target.

Main Results:

Electronic excitations cause substantial modifications to inter-ionic forces.
Nuclear stopping power was found to be significantly higher than predicted by adiabatic models.
Ionization of target ion core levels was identified as a primary driver of force alterations at early times.

Conclusions:

Non-adiabatic effects, especially core level ionization, play a crucial role in energetic ion-solid interactions.
The standard adiabatic approximation underestimates the nuclear stopping power in systems with strong electronic stopping.
Accurate modeling of inter-ionic forces requires explicit consideration of electronic excitations and their impact on bonding.