ERI: modeling development of calcium superionic conductors

The National Science Foundation Division of Chemical, Bioengineering, Environmental, and Transport Systems awarded Rutgers, The State University of New Jersey, Camden $199,876 on July 1, 2026, under the Engineering Research Initiation program (CFDA 47.041) to model development of calcium superionic conductors for solid-state batteries.

The recipient will conduct data-driven discovery and atomic-scale simulation to identify, characterize, and optimize inorganic calcium-ion conductors approaching superionic conductivity at room temperature. The project screens large materials databases for promising candidates and uses first-principles simulations to study ion transport mechanisms and interfacial stability. The work addresses the challenge that most known materials either exhibit low calcium-ion mobility or undergo interfacial reactions that block ion transport. The project integrates materials discovery with high-throughput computation to accelerate development of calcium-ion solid-state batteries as lower-cost, higher-performance alternatives to lithium-ion systems for electric vehicles, portable electronics, and grid energy storage.

The award supports student research involvement and STEM outreach activities in local schools to develop workforce capacity. Performance occurs in Camden, New Jersey, with a period of performance from July 1, 2026 through June 30, 2028. The assistance type is a project grant.

Abstract

Metal-ION batteries are widely used in electric vehicles, portable electronics, and energy storage for the power grid. Lithium-ION batteries have enabled many of these advances, but they are reaching limits in energy density and cost. Calcium-ION solid-state batteries are a promising alternative because calcium is abundant, low-cost, and capable of storing large amounts of energy. However, progress has been limited by the lack of solid electrolytes that can efficiently transport calcium ions at room temperature and remain stable when in contact with battery electrodes. This project aims to speed up the discovery of high-performance calcium solid electrolytes and to improve understanding of how calcium ions move through these materials. IT will use data-driven approaches and advanced computer simulations. Large materials databases will be screened to find promising candidates. First-principles simulations will be used to study ION transport at the atomic scale. The project will also support education and outreach by involving students in research and promoting stem learning in local schools. These efforts will help prepare a skilled workforce. Overall, this project will help develop safer, lower-cost, and high-performance energy storage systems, thereby strengthening energy security in the united states. This project will focus on identifying, characterizing, and optimizing inorganic calcium-ION conductors that can approach superionic conductivity at room temperature. A key challenge is that most known materials either exhibit low CA-ION mobility or undergo interfacial reactions that form interphases that block ION transport. Addressing this challenge will require both the discovery of new materials and a deeper understanding of the mechanisms governing ION diffusion and interfacial stability. To achieve these goals, the project will integrate data-driven materials discovery with high-throughput computational approaches. First, large-scale materials databases will be screened using data mining and bond-valence models to identify candidate calcium-ION conductors with favorable structural and chemical features. Second, calculations based on density functional theory will be employed to evaluate migration pathways, activation energies, defect formation, and electrochemical stability windows. Molecular dynamics simulations will further capture ION transport behavior at finite temperatures and provide insight into diffusion mechanisms and possible ION-correlation effects. Building on these insights, the project will explore strategies to enhance ionic conductivity through in silico doping and defect engineering. This includes introducing aliovalent dopants, tuning vacancy and interstitial defect populations, and optimizing lattice frameworks to reduce migration barriers. In parallel, the electrochemical and interfacial stability of candidate materials will be systematically assessed against calcium metal anode and relevant cathode materials to ensure compatibility. The outcomes of this project will include identifying new calcium superionic conductors, developing a fundamental understanding of CA-ION transport mechanisms, and establishing design principles that provide actionable guidance for experimental synthesis and validation. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the foundation's intellectual merit and broader impacts review criteria.- subawards are not planned for this award.