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Mixed ionic-electronic conductors (MIECs) exhibit both high ionic and electronic conductivity to improve the battery performance. In this work, we investigate the mechanism and stability of transport channels in our recently developed MIEC…
Carbon emissions are rising at an alarming rate, posing a significant threat to global efforts to mitigate climate change. Electric vehicles have emerged as a promising solution, but their reliance on lithium-ion batteries introduces the…
Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD) approaches for computing ionic conductivity in 21 lithium…
Understanding ionic transport in halide solid electrolytes is essential for advancing next-generation solid-state batteries. This work demonstrates the effectiveness of fine-tuning the Crystal Hamiltonian Graph Network (CHGNet) universal…
Liquid metals (LM) are embedded in an elastomer matrix to obtain soft composites with unique thermal, dielectric, and mechanical properties. They have applications in soft robotics, biomedical engineering, and wearable electronics. By…
Ionic mobility determines the rate performance of several applications, such as batteries, fuel cells, and electrochemical sensors and is exponentially dependent on the migration barrier ($E_m$), a difficult to measure/calculate quantity.…
Accurate prediction of the state-of-health (SOH) of lithium-ion batteries is essential for ensuring the safety, reliability, and efficient operation of electric vehicles (EVs). Battery packs in EVs experience nonuniform degradation due to…
We present a machine-learning guided approach to predict saturation magnetization (MS) and coercivity (HC) in Fe-rich soft magnetic alloys, particularly Fe-Si-B systems. ML models trained on experimental data reveals that increasing Si and…
Accurate prediction of lithium-ion battery lifespan is vital for ensuring operational reliability and reducing maintenance costs in applications like electric vehicles and smart grids. This study presents a hybrid learning framework for…
High-energy-density lithium metal batteries require electrolytes that enable fast ion transport and form a stable solid-electrolyte interphase (SEI) to sustain high-rate cycling, a process that remains challenging to capture experimentally.…
Lithium superionic conductors (LSICs) are crucial for next-generation solid-state batteries, offering exceptional ionic conductivity and enhanced safety for renewable energy and electric vehicles. However, their discovery is extremely…
The design of high-entropy alloys (HEA) with desired properties is challenging due to their large compositional space. While various machine learning (ML) models can predict specific HEA solid-solution phases (SS), predicting high-entropy…
We present a data-driven approach for accelerating the discovery of high-performance CoSb$_3$-based skutterudites by curating a comprehensive dataset of compositions with various filler elements from over 300 research articles. Leveraging…
Mitigating the substantial undesirable impact of transportation systems on the environment is paramount. Thus, predicting Greenhouse Gas (GHG) emissions is one of the profound topics, especially with the emergence of intelligent…
The discussion around AI-Engineering, that is, Software Engineering (SE) for AI-enabled Systems, cannot ignore a crucial class of software systems that are increasingly becoming AI-enhanced: Those used to enable or support the SE process,…
Lithium halides with the general formula Li$_x$M$_y$X$_6$, where M indicates transition metal ions and X halide anions are very actively studied as solid-state electrolytes, because of relatively low cost, high stability and Li…
Glassy solid electrolytes (GSEs), with their amorphous nature and the absence of grain boundaries, make them highly attractive for applications in all-solid-state lithium batteries (ASSLBs), a leading candidate for next-generation energy…
Machine learning (ML) techniques have rapidly found applications in many domains of materials chemistry and physics where large data sets are available. Aiming to accelerate the discovery of materials for battery applications, in this work,…
First-principles computations are the driving force behind numerous discoveries of hydride-based superconductors, mostly at high pressures, during the last decade. Machine-learning (ML) approaches can further accelerate the future…
This study investigates the use of machine learning (ML) to correct the enthalpy of formation (Hf) from two separate DFT functionals, PBE and SCAN, to the experimental Hf across 1011 solid-state compounds. The ML model uses a set of 25…