A rational use of BCA code MARLOWE for ballistic effects of ion beam irradiation in the ion mixing formalism: comparison to Molecular Dynamics

TL;DR

This paper compares BCA-based MARLOWE simulations with molecular dynamics to predict ballistic effects of ion irradiation on copper and AgCu alloys, demonstrating MARLOWE's predictive accuracy and agreement with experiments.

Contribution

It introduces a rational parametrization of MARLOWE for predicting ion beam effects, validated against MD simulations and experimental data.

Findings

MARLOWE accurately predicts displacement cascades in copper.

Good agreement between MARLOWE simulations and experimental results for AgCu alloys.

MARLOWE provides a computationally efficient alternative to MD for high-energy ion effects.

Abstract

Understanding ballistic effects caused by ion beam irradiation, and linking them with induced structure can be a key point for controlling and predicting the microstructure of irradiated materials. For this purpose, we have investigated ballistic effects from an ion mixing formalism point of view. The displacement cascades in copper and AgCu alloy were obtained using binary collision approximation (BCA) and molecular dynamics (MD) simulations. We employed BCA-based code MARLOWE for its ability to simulate high energy displacement cascades. A first set of simulations was performed using both methods on pure copper for energies ranging from 0.5 keV to 20 keV. The results of BCA and MD simulations are compared, evidencing rationally parametrized MARLOWE to be predictive. A second set of simulations was then carried out using BCA only. Following experimental studies, AgCu alloy was subjected to 1 MeV krypton ions. MARLOW simulations are found to be in good agreement with experimental results.