Beyond dpa: an atomistic framework for a quantitative description of radiation damage in YBa2Cu3O7

TL;DR

This paper introduces an atomistic multiscale modeling framework combining Molecular Dynamics and Binary Collision Approximation to quantitatively predict radiation damage in YBa2Cu3O7, addressing a key challenge in high-temperature superconductor applications.

Contribution

The work develops a novel integrated atomistic approach coupling MD and BCA simulations for accurate radiation damage prediction in complex oxides.

Findings

Framework enables quantitative damage estimates like defect production and clustering.

Applicable to complex functional oxides in various high-radiation environments.

Establishes a multiscale modeling method for irradiation effects prediction.

Abstract

Radiation damage in high-temperature cuprate superconductors represents one of the main technological challenges for their deployment in harsh environments, such as fusion reactors and accelerator facilities. Their complex crystal structure makes modeling irradiation effects in this class of materials a particularly demanding task, for which existing damage models remain inadequate. In this work, we develop an atomistic-based approach for describing primary radiation damage in YBa2Cu3O7, by coupling Molecular Dynamics and Binary Collision Approximation simulations in a way that makes them complementary. When integrated with Primary Knock-on Atom spectra obtained from Monte Carlo codes, our results establish a framework for multiscale modeling of radiation damage, enabling quantitative estimates of several damage descriptors, such as defect production, defect clustering, and the effective damaged volume for any specific irradiation conditions where collision cascades dominate. This computational approach is suitable for the prediction of irradiation effects in any complex functional oxide, with applications ranging from aerospace to nuclear fusion and high-energy physics.