Das, Bikram Kumar
I am a postdoctoral research fellow at BCAM working in the research line "Modelling and Simulation in Life and Material Sciences". I am a trained researcher in the field of Computational Physics with more than seven years of experience of using first principles density functional theory (DFT) based methodologies to understand wide range of properties and applications of nanoscale materials. I carried out my doctoral research work under the supervision of Prof. Kalyan Kumar Chattopadhyay at the Department of Physics, Jadavpur University, Kolkata, India. I obtained my Ph.D. degree in Science (Physics) in 2022. As a part of my doctoral research work, I have carried out extensive first principles DFT based calculations to probe into the electronic and electrocatalytic activities of two dimensional carbon based materials such as graphynes and graphdiyne. Through systematic free energy analysis of the reaction pathways, study of the electronic properties of the reaction intermediates and determination of unique descriptors, I was able to isolate the surface electronic structure of the most efficient electrocatalyst and ways to tune those two dimensional systems in order to obtain superior electrocatalytic activity. I have also regularly collaborated with experimentalists and fellow theoretical researchers. The collaborative works involved extensive ab-initio molecular dynamics, lattice thermal conductivity calculations, cluster expansion analysis of alloy structures, photocatalysis etc. Also, I set up and maintained the high performance cluster to carry out the computations.
My skills/experience in the field of Computational Physics includes :• Leading density functional theory based codes/ packages: VASP, Quantum Espresso and CASTEP
• “Free Energy” method for studying surface reactions
• Ab Initio (DFT based) Molecular Dynamics
• Kinetic Monte-Carlo method
• Study of thermal transport properties
• Building and maintaining high performance parallel computing clusters.
I joined the “Modelling and Simulation in Life and Material Sciences” research group in BCAM in April, 2022. Since then I have been working under the supervision of Prof. Elena Akhmatskaya and Dr. Mauricio R. Bonilla in the following two topics:
(1) Combined density functional theory and ab-initio molecular dynamics study of - Decomposition process of Dimethyl Carbonate (DMC) into solid electrolyte interface (SEI) components on different kinds of edge fictionalized graphite surface in order to shed light on the role played by surface functional groups towards SEI formation and its composition.
(2) Combined density functional theory and kinetic Monte-Carlo study of - Diffusion of atomic hydrogen in low manganese, low aluminium TRIP steel and the effect of adatoms/ impurities towards hydrogen embrittlement.
