Computational Modeling of Real-World Alloy Superconductors

Superconductorsmaterials that conduct electricity without resistanceare essential to numerous modern technologies, from medical imaging devices to quantum computers. Despite their widespread application, accurately predicting their behavior under realistic conditions remains a fundamental scientific challenge. Current theoretical models typically assume ideal conditions: perfectly ordered crystals without impurities or structural defects. However, real materials invariably contain disorder, compositional variations, and imperfections that significantly influence critical properties such as the superconducting transition temperature and response to magnetic fields. This gap between idealized models and material reality has limited our ability to design improved superconductors through rational, predictive approaches. Within this project, we are going to develop a unified computational framework to address this challenge. Our approach combines advanced calculation methods to simulate superconductors as they truly exist, accounting for disorder and complexity at the atomic level. This represents a significant methodological advance, overcoming the system size limitations that have prevented such realistic modeling with conventional techniques. By integrating state- of-the-art computational tools, we can now perform fully microscopic simulations of disordered superconducting materials with unprecedented accuracy and scale. We will apply this framework to two material classes of major technological importance. First, transition-metal alloys, which constitute approximately 75% of the current superconductor market and serve as the foundation for existing technologies. Second, high- entropy alloyscomplex materials at the forefront of research for their exceptional resilience under extreme conditions, including space environments, fusion reactors, and high-radiation settings. While these materials show considerable promise, their chemical complexity has rendered them inaccessible to existing computational methods. Through systematic investigation, we aim to understand how composition, disorder, and defects shape superconducting properties, ultimately guiding the discovery of novel materials with enhanced performance, stability, and manufacturability. This research will provide fundamental insights into the microscopic mechanisms governing superconductivity in real materials. We will release the framework as open-source software, enabling the broader scientific community to apply these methods to other complex systems, including heterostructures and interfaces. By bridging the divide between idealized theory and experimental reality, this project will support the rational design of next-generation superconductors and advance applications ranging from medical diagnostics and energy transmission to quantum technologies and space exploration.