3A Expanding Access to Electronic Property Modeling in Scintillator Crystal Growth and Development

The development of radiation detection materials would benefit with greater access to computational models that relate physical traits seen in manufacture with complex energy transitions occurring in the material that control operating performance. However, the HPC requirements behind these models remain beyond the reach of most businesses involved in this small yet vital field impacting National security, medicine and pure science. RMD is proposing to migrate HPC codes having value in detector development to more accessible platforms, such that manufacturers might avail their capabilities and speed development. The time consuming aspects of crystal growth dominate aspects of this field, limiting the number of materials evaluated and experimental permutations. The program goal is to make computational modeling a more integral part of this process, by reducing computational complexity and moving to more economical and accessible platforms. RMD and LBNL first validated that several key computational codes produced data that corroborated experimental findings on a detector material that RMD has under development. Second, the program evaluated these same codes on a variety of HPC platforms to assess performance, with goals of identifying business-friendly solutions. Third, aspects of code improvements and hardening and were initiated through interactions with code authors and a migration plan was devised to improve accessibility through existing scientific platforms. RMD and LBNL will continue to test and validate how these HPC codes perform when solving different questions related to understanding scintillation behavior and improving scintillator manufacture. Tasks initiated in Phase 1 on code improvements will continue, and we will integrate specific modeling capabilities into The Materials Project. For long-term adoption, RMD and LBNL will continue evaluating platforms and usability such that small businesses can more routinely integrate these capabilities into their R&D and manufacturing practices. Commercial Applications and Other Benefits: The computational platform that RMD and LBNL intends to design will provide its greatest benefit to those companies (such as itself) and researchers who develop and manufacture radiation detection materials. These materials are instrumental in many applications, including nuclear non-proliferation, health and safety, high energy X-ray astrophysics, computed tomography and non-destructive evaluation.