65 citations · 221 across the 17 of their papers we have counts for
17 papers
Geometry-based Discovery of Calcium Battery Cathodes Accelerated by Foundational Machine-Learned Models
Dereje Bekele Tekliye, Achinthya Krishna Bheemaguli, Gopalakrishnan Sai Gautam
Calcium batteries (CBs) are an attractive post-Li-ion technology, offering the appeal of Ca's natural abundance and high volumetric energy density. However, practical realization o…
Exploring Multi-Transition-Metal NASICON Frameworks as High-Performance Cathodes for Sodium-Ion Batteries
Santosh Behara, Achinthya Krishna Bheemaguli, Gopalakrishnan Sai Gautam
The search for sustainable, high-performance cathodes has driven a growing interest in sodium superionic conductor (NASICON)-type phosphates for sodium-ion batteries (SIBs). To ide…
Phase Behavior and Ion Transport in Lithium-Niobium-Tantalum Oxide Alloys
Hengning Chen, Zeyu Deng, Gopalakrishnan Sai Gautam +2
Lithium niobate-tantalate mixtures have garnered considerable interest for their ability to merge the desirable properties of both end members, enabling diverse high-value applicat…
Experimental and Computational Demonstration of a Highly Stable, in-situ Pt Decorated Sputtered ZnO Hydrogen Sensor for sub-ppm Level Detection
Puja Ghosh, Pritam Ghosh, Rizwin Khanam +7
In this work, we present a Pt decorated ZnO thin film-based gas sensor for hydrogen detection, fabricated using a sputtering technique and an in-situ Pt decoration approach. Specif…
A literature-derived dataset of migration barriers for quantifying ionic transport in battery materials
Reshma Devi, Avaneesh Balasubramanian, Keith T. Butler +1
The rate performance of any electrode or solid electrolyte material used in a battery is critically dependent on the migration barrier () governing the motion of the intercala…
Leveraging transfer learning for accurate estimation of ionic migration barriers in solids
Reshma Devi, Keith T. Butler, Gopalakrishnan Sai Gautam
Ionic mobility determines the rate performance of several applications, such as batteries, fuel cells, and electrochemical sensors and is exponentially dependent on the migration b…
Effect of alloying additions on the lattice ordering of TiAlNb intermetallic
Adilakshmi Chirumamilla, Gopalakrishnan Sai Gautam
Alloys based on the orthorhombic-TiAlNb intermetallic phase (O-phase) are promising materials for high-temperature applications in jet engines, given that they can potentially…
Investigating Ionic Diffusivity in Amorphous Solid Electrolytes using Machine Learned Interatomic Potentials
Aqshat Seth, Rutvij Pankaj Kulkarni, Gopalakrishnan Sai Gautam
Investigating Li transport within the amorphous lithium phosphorous oxynitride (LiPON) framework, especially across a Li||LiPON interface, has proven challenging due to its amo…
Optimal pre-train/fine-tune strategies for accurate material property predictions
Reshma Devi, Keith T. Butler, Gopalakrishnan Sai Gautam
Overcoming the challenge of limited data availability within materials science is crucial for the broad-based applicability of machine learning within materials science. One pathwa…
Evaluation of P3-type layered oxides as K-ion battery cathodes
Pawan Kumar Jha, Sanyam Nitin Totade, Prabeer Barpanda +1
Given increasing energy storage demands and limited natural resources of Li, K-ion batteries (KIBs) could be promising next-generation systems having natural abundance, similar che…
Constructing and evaluating machine-learned interatomic potentials for Li-based disordered rocksalts
Vijay Choyal, Nidhish Sagar, Gopalakrishnan Sai Gautam
Lithium-based disordered rocksalts (LDRs), which are an important class of cathodes for advanced Li-ion batteries, represent a complex chemical and configurational space for conven…
Performance of the rSCAN functional in transition metal oxides
S. Swathilakshmi, Reshma Devi, Gopalakrishnan Sai Gautam
We assess the accuracy and computational efficiency of the recently developed meta-generalized gradient approximation (metaGGA) functional, the restored regularized strongly constr…
Study of pnictides for photovoltaic applications
Jayant Kumar, Gopalakrishnan Sai Gautam
For the transition into a sustainable mode of energy usage, it is important to develop photovoltaic materials that exhibit better solar-to-electricity conversion efficiencies, a di…
First principles investigation of anionic redox in bisulfate lithium battery cathodes
Pawan Kumar Jha, Shashwat Singh, Mayank Srivastava +2
The search for an alternative high-voltage polyanionic cathode material for Li-ion batteries is vital to improve the energy densities beyond the state-of-the-art, where sulfate fra…
Searching Ternary Oxides and Chalcogenides as Positive Electrodes for Calcium Batteries
Wang Lu, Juefan Wang, Gopalakrishnan Sai Gautam +1
The identification of alternatives to the Lithium-ion battery architecture remains a crucial priority in the diversification of energy storage technologies. Accompanied by the low…
Ionic Transport in Potential Coating Materials for Mg Batteries
Tina Chen, Gopalakrishnan Sai Gautam, Pieremanuele Canepa
A major bottleneck for the development of Mg batteries is the identification of liquid electrolytes that are simultaneously compatible with the Mg-metal anode and high-voltage cath…
Evaluation of Mg compounds as coating materials in Mg batteries
Tina Chen, Gerbrand Ceder, Sai Gautam Gopalakrishnan +1
Mg batteries utilizing a Mg metal anode with a high-voltage intercalation cathode define a potential pathway toward energy storage with high energy density. However, the realizatio…