Computational Materials Science lab

Research Interests

Data science, AI-ML, Ab initio and atomistic calculations, Multi-scale modeling, Integrated computational materials engineering (ICME)

Publication List:

Selected recent publications: AI-ML

1. Deep learning-driven prediction of microstructure evolution via latent space interpolation, S Gaikwad, T Kasilingam, O Ahmad, R Mukherjee, S Bhowmick, arXiv preprint arXiv:2508.01822 (2025).

2. Scope of Generative Artificial Intelligence in Microstructural Studies: a Case Study, O Ahmad, V Panwar, K Das, R Mukherjee, S Bhowmick, Physica Scripta 100, 076020 (2025).

3. A Robust Method of Denoising Experimental Micrographs Using Deep Learning, O Ahmad, A Linda, S Jha, S Bhowmick, Materials Characterization 223, 114963 (2025).

4. Accelerating the prediction of stacking fault energy by combining ab initio calculations and machine learning, A Linda, M F Akhtar, S Pathak, S Bhowmick, Phys. Rev. B 109, 214102 (2024).

5. Accelerating microstructure modelling via machine learning: A new method combining Autoencoder and ConvLSTM, O Ahmad, N Kumar, R Mukherjee, S Bhowmick, Phys. Rev. Materials 7, 083802 (2023).

Selected recent publications: 2D materials

1. High-Throughput Screening of 2D Photocatalyst Heterostructures with Suppressed Electron-Hole Recombination for Solar Water Splitting, S Yadav, J Modi, R Ahammed, B Bhadoria, Y Chauhan, A Agarwal, S Bhowmick, arXiv preprint arXiv:2508.17483 (2025).

2. Harnessing Gaussian-like transfer characteristics for ultraefficient computation in monolayer two-dimensional devices, A Naseer, K Nandan, M Rafiq, A Agarwal, S Bhowmick, YS Chauhan, Physical Review Applied 23, 044026 (2025).

3. Transistors based on Novel 2D Monolayer Bi2O2Se, InSe, & MoSi2N4 for Enhanced Logic Density Scaling, K Nandan, A Naseer, A Agarwal, S Bhowmick, YS Chauhan, IEEE Transactions on Electron Devices 72, 516 (2025).

4. Room Temperature Ferroelectricity and Electrically Tunable Berry Curvature Dipole in III-V Monolayers, A Naseer, A Priydarshi, P Ghosh, R Ahammed, Y Chauhan, S Bhowmick, and A Agarwal, Nanoscale 16, 12107-12117 (2024).

5. Room Temperature Ferroelectricity, Ferromagnetism & Anomalous Hall Effect in Monolayer CrTe, I Ahamed, A Chakraborty, P Yadav, R Dey, Y Chauhan, S Bhowmick, A Agarwal, ACS Appl. Electronic Materials 6,3810(2024).

Selected recent publications: multiscale and atomicistic calculation

1. Effect of Cr Segregation on Grain Growth in Nanocrystalline α-Fe Alloy: A Multiscale Modelling Approach, S Guin, A Linda, S Bhowmick, R Mukherjee, Computational Materials Science 247, 113509 (2025).

2. Role of phase fraction on deformation behavior & tensile properties of dual-phase polycrystalline Fe-Ni alloy: A molecular dynamics study, S Sahni, S Bhowmick, A Upadhyaya, Materials Chemistry & Physics 322, 129538 (2024).

3. Molecular Dynamics Simulations of Solid-State Sintering in Fe35Ni Alloy: Understanding the Process at the Atomic Scale, S Sahni, S Bhowmick, A Upadhyaya, Journal of Materials Science 59, 2954-2973 (2024).

4. Understanding Deformation Behaviour in Sintered Fe36Ni alloy through Nanoindentation Experiments and Molecular Dynamics Simulation, S Sahni, S Bhowmick, A Upadhyaya, Advanced Engg Materials 26, 2301460 (2024).

5. Effect of pressure on stacking fault energy and deformation behavior of face-centered cubic metals, A Linda, P K Tripathi, S Nagar, S Bhowmick, Materialia 26, 101598 (2022).

Complete publication list

1. Scopus

2. Google Scholar

3. ResearchGate