Software for First Principles-Based Predictions of the Survivability of EO/IR Sensor Materials Exposed to the Radiation Environment of Space

The micro- and opto-electronic components, such as electro-optic/infrared (EO/IR) sensors, can be damaged due to exposure to the harsh radiation environment of space. Computational predictions of radiation-induced damage to the materials that give these components their functionality show promise in helping to determine how to harden these devices. In the proposed work, we will investigate how to model the radiation-induced damage in EO/IR sensor materials with atomic resolution over the multiple timescales involved. Monte Carlo (MC) simulations will be employed to describe the radiation-material interaction and produce initial conditions for molecular dynamics (MD) studies. MD will then be used to simulate the damage following irradiation. We will investigate other computational techniques for simulating long-term evolution of the damage to obtain a steady state description. The survivability of the material will be assessed based on first principles electronic structure calculations. Density functional theory (DFT) will be employed to predict and compare the electronic properties of both the damaged and undamaged material to determine if the functionality of the material was compromised. The Phase I will include demonstration of the MC, MD, and DFT studies, and development of a plan for prototype software development in Phase II. Approved for Public Release | 22-MDA-11215 (27 Jul 22)