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BIKRAM KUMAR DAS

Basque Center for Applied Mathematics, Jadavpur University Thin Film & Nanoscience Lab, Jadavpur University

ORCID iD 0000-0001-5513-2957
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About

I am a Juan de la Cierva postdoctoral research fellow at BCAM, specializing in Modelling and Simulation in Life and Material Sciences. My research career is driven by the ambition to harness advanced materials simulation methods, including Density Functional Theory (DFT), ab initio Molecular Dynamics (AIMD), Classical Molecular Dynamics (CMD), and Machine Learning, to address challenges in materials science.

I earned my Ph.D. in Physics from Jadavpur University, India (2022), under the supervision of Prof. Kalyan Kumar Chattopadhyay. My doctoral research focused on developing efficient carbon-based cathode materials for the oxygen reduction reaction (ORR) in fuel cells using ab-initio calculations. Through free energy analysis, electronic property studies, and descriptor identification, I isolated key surface electronic structures in graphyne- and graphdiyne-based electrocatalysts, uncovering ways to enhance their electrocatalytic activity.

Throughout my research journey, I have actively collaborated with experimentalists and theoretical researchers, contributing to projects on ab-initio molecular dynamics, lattice thermal conductivity, energy harvesting, environmental remediation, alloy structures, and photocatalysis. Additionally, I have experience in setting up and maintaining high-performance computing clusters for computational research.

Since joining BCAM in April 2022, I have been working under the supervision of Prof. Elena Akhmatskaya and Dr. Mauricio R. Bonilla in the research line Modelling and Simulation in Life and Materials Sciences (MSLMS). In 2024, I was awarded the competitive Juan de la Cierva Postdoctoral Fellowship, which I currently hold. At BCAM, I have expanded my research into energy storage and structural materials, contributing to several national projects through methodological advances and mechanistic studies. Following are the three core areas of my research at BCAM:

1. Development of efficient Li-ion battery electrolyte
-Using DFT, ab-initio molecular dynamics, ML-enhanced MD, I investigate the stability, interfacial phenomena, interphase formation and composition in battery systems, focusing on the role of surface chemistry.

2. Hydrogen diffusion/trapping in Alloys and development of hydrogen embrittlement resistant steel alloys
-Combining DFT, MD and kinetic Monte Carlo simulations, I study the diffusion of atomic hydrogen in steel alloys exploring the impact of adatoms and impurities on hydrogen embrittlement. I also study the effect of magnetism on hydrogen diffusion and trapping.

3. Development and Application of Enhanced Simulation Techniques.

My work has contributed to society and end-users through engagement with academic and industrial partners (e.g., CIC energiGUNE (Spain), Tecnalia (Spain), Tongji University (China), University of Queensland (Australia), Jadavpur University (India), University of St Andrews (Scotland) and others) and to the formulation and execution of several regional and national research projects and initiatives (ELKARTEK, IKUR, Plan Complementario de Materiales Avanzados).

Throughout my research career, I have developed in-depth expertise in several simulation packages for atomistic and multiscale simulations (VASP, Quantum ESPRESSO, CASTEP, LAMMPS, CHGNET), complemented by strong programming and the innovative use of AI tools.

My current goal is to advance the field of all-solid-state lithium batteries by developing efficient halide-based solid electrolytes through computational and theoretical analysis.

I am passionate about advancing materials research through computational methods and fostering interdisciplinary collaborations.

Employment

  • Basque Center for Applied Mathematics Juan de la Cierva Postdoctoral Researcher
    2024 - 2027
  • Basque Center for Applied Mathematics Post-doctoral researcher
    2023 - 2023
  • Basque Center for Applied Mathematics Research Technician
    2022 - 2023
  • Jadavpur University Thin Film & Nanoscience Lab Research Fellow (SRF)
    2015 - 2022

Education

  • Jadavpur University Master of Science
    2012 - 2014
  • Jadavpur University Bachelor of Science
    2009 - 2012

Projects & Funding

Projects & funding information is unavailable.

Publications (43)