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Machine Learning in Materials Modeling -- Fundamentals and the Opportunities in 2D Materials
Shreeja Das, Hansraj Pegu, Kisor Sahu +4
The application of machine learning in materials presents a unique challenge of dealing with scarce and varied materials data - both experimental and theoretical. Nevertheless, sev…
Comprehensive understanding of water-driven graphene wrinkle life-cycle towards applications in flexible electronics: A computational study
Jatin Kashyap, Eui-Hyeok Yang, Dibakar Datta
The presence of wrinkles in Graphene Nanoribbons (GNR) and other two-dimensional (2D) materials significantly alter their mechanical, electronic, optical properties, which can be e…
The Inherent Behavior of Graphene Flakes in Water: A Molecular Dynamics Study
Priyanka Solanky, Vidushi Sharma, Kamalika Ghatak +2
Graphene-water interaction has been under scrutiny ever since graphene discovery and realization of its exceptional properties. Several computational and experimental reports exist…
Effect of Cobalt Content on the Electrochemical Properties and Structural Stability of NCA Type Cathode Materials
Kamalika Ghatak, Swastik Basu, Tridip Das +2
At present, the most common type of cathode materials, NCA [Li_(1-x)Ni_(0.80)Co_(0.15)Al_(0.05)O_(2), x = 0 to 1], have a very high concentration of cobalt. Since cobalt is toxic a…
Amorphous Germanium as a Promising Anode Material for Sodium Ion Batteries: A First Principle Study
Vidushi Sharma, Kamalika Ghatak, Dibakar Datta
The abundance of Sodium (Na), its low-cost, and low reduction potential provide a lucrative inexpensive, safe, and environmentally benign alternative to Lithium Ion Batteries (LIBs…