Resume

Let's make an impact together.

As a computational materials scientist with a Ph.D. from the Indian Institute of Technology Roorkee and postdoctoral experience at Queen’s University (Canada), the Chinese Academy of Sciences, and the University of Tokyo, I am actively exploring roles that leverage my expertise in atomistic simulations, high-entropy alloys, and sustainable material design. My work spans extreme-condition molecular dynamics (e.g., Earth’s inner core simulations), CO2 capture screening using metal-organic frameworks (MOFs), and multi-scale modeling of advanced alloys—supported by proficiency in LAMMPS, VASP, ASE, and Python-driven automation.

I am open to opportunities in academia, R&D, or industry. Whether contributing to geophysical material studies, sustainable energy solutions, or collaborative projects in computational mechanics, I bring a track record of 13+ peer-reviewed publications, 5 book chapters, and expertise in bridging simulations with real-world applications.

Feel free to connect regarding:

Collaborative research in molecular dynamics or materials informatics.
Designing workflows for extreme-condition simulations or MOF-based carbon capture.
Mentorship or academic roles in computational engineering.

Let’s discuss how my background in high-performance computing, international collaborations, and passion for sustainable innovation can align with your goals!

Education

December 2017 – December 2022
Indian Institute of Technology (IIT) Roorkee, India
Ph.D. in Mechanical Engineering
As a doctoral researcher under Prof. Avinash Parashar, I pioneered atomistic simulations to study the static and dynamic behavior of multi-elemental alloys, with a focus on high-entropy alloys (HEAs) and their applications in extreme environments. My work involved:

Developing molecular dynamics (MD) models to investigate shock resistance, crack propagation, and grain boundary dynamics in alloys like Co-Cr-Cu-Fe-Ni.
Utilizing LAMMPS and Python to simulate tensile loading, fracture mechanics, and defect dynamics under high strain rates.
Publishing 10+ first-author papers in journals like Computational Materials Science and Engineering Fracture Mechanics, revealing how lattice distortion and nanovoids influence alloy performance.
Securing a DST-funded collaborative project to extend my doctoral work, designing alloys with superior dynamic response for aerospace and defense.
Achieving a CGPA of 7.714/10 and earning the MHRD Doctoral Scholarship for academic excellence.

July 2014 – June 2016
Madan Mohan Malaviya University of Technology (MMMUT), Gorakhpur, India
M.Tech. in Mechanical Engineering
As a master’s student under Prof. Swati Gangwar, I laid the groundwork for computational mechanics and materials science. Key contributions include:

Securing the MHRD Master’s Scholarship and graduating with a CGPA of 8.57/10 (Department Rank: 3rd).

August 2010 – June 2014
Institute of Engineering and Rural Technology (IERT), Allahabad, India
B.Tech. in Mechanical Engineering
As an undergraduate, I developed a strong foundation in engineering principles and computational problem-solving:

Ranked 1st departmentally (78.76% marks) with distinction in coursework on thermodynamics, material science, and machine design.
Cultivated skills in C programming and numerical methods, later applied to automate MD workflows during my research projects.

Research publications

Journal Articles

2025

Dora, T.L., Sandeep Kumar Singh, Mishra, R.R., Yu, H., Rawat, N.K., Verma, A. (2025). “Exploring Deformation Mechanisms in a Refractory High Entropy Alloy (MoNbTaW).” International Journal of Mechanical Sciences, 110000.
Kumar, Lalit, Raju Kumar, Sandeep Kumar Singh, Saurabh S. Sharma, S.P. Harsha, and Avinash Parashar. 2025. “A Review of Atomistic Simulations to Study the Multiple-Elemental Alloys.” Materials Today Communications 43 (February): 111823. https://doi.org/10.1016/j.mtcomm.2025.111823.

2024
2. Dora, T.L., Sandeep Kumar Singh, Mishra, R.R., Das, R., Gupta, J., Verma, A. (2024). “Unravelling the Atomistic-Scale Insights into Tensile Response of Equiatomic Cupronickel Alloy with Pre-Existing Faceted Grain Boundary Interface.” Results in Surfaces and Interfaces, 14, 100172.
3. Verma, A., Sandeep Kumar Singh, Ogata, S. (2024). “Transitioning of Deformation Mode in Bicrystalline Al-Mg Alloy with Σ3 [11 11 60° [11 8 5] Faceted Grain Boundary.” Materials Letters, 375, 137232.
4. Dora, T.L., Sandeep Kumar Singh, Mishra, R.R., Homer, E.R., Ogata, S., Verma, A. (2024). “Deformation and Boundary Motion Analysis of a Faceted Twin Grain Boundary.” International Journal of Mechanical Sciences, 269, 109044.
5. Dora, T.L., Sandeep Kumar Singh, Mishra, R.R. (2024). “Synergistic Effects of Temperature and Strain Rate on Tensile Properties of Simulated Ni-6Cu Alloy with Σ3 Non-Arrhenius Grain Boundary.” Molecular Simulation, 50(7–9), 547–559.

2023
6. Dora, T.L., Sandeep Kumar Singh, Mishra, R.R., Verma, A. (2023). “Role of Crystal Orientation, Temperature, and Strain Rate on the Mechanical Characterization of Nickel: An Atomistic-Scale Investigation.” Journal of Micromanufacturing.
7. Sandeep Kumar Singh, Parashar, A. (2023). “Effect of Frenkel Pairs on the Tensile and Shock Compression Strength of Multi-Elemental Alloys.” Physica Scripta.

2022
8. Sandeep Kumar Singh, Parashar, A. (2022). “Effect of Lattice Distortion and Nanovoids on the Shock Compression Behavior of (Co-Cr-Cu-Fe-Ni) High Entropy Alloy.” Computational Materials Science, 209, 111402.
9. Sandeep Kumar Singh, Parashar, A. (2022). “Effect of Lattice Distortion and Grain Size on the Crack Tip Behaviour in Co-Cr-Cu-Fe-Ni under Mode-I and Mode-II Loading.” Engineering Fracture Mechanics, 274, 108809.
10. Sandeep Kumar Singh, Parashar, A. (2022). “Shock Resistance Capability of Multi-Principal Elemental Alloys as a Function of Lattice Distortion and Grain Size.” Journal of Applied Physics, 132(9), 095903.

2021
11. Sandeep Kumar Singh, Parashar, A. (2021). “Atomistic Simulations to Study Crack Tip Behaviour in Multi-Elemental Alloys.” Engineering Fracture Mechanics, 243, 107536.
12. Sharma, A.K., Sharma, S.S., Sandeep Kumar Singh, Parashar, A. (2021). “Atomistic Simulations to Study the Effect of Helium Nanobubble on the Shear Deformation of Nickel Crystal.” Journal of Nuclear Materials, 557, 153245.
13. Sandeep Kumar Singh, Parashar, A. (2021). “Defect Dynamics and Uniaxial Tensile Deformation of Equi and Non-Equi-Atomic Configuration of Multi-Elemental Alloys.” Materials Chemistry and Physics, 266, 124549.

Book Chapters

2024

Chaurasia, A., Singh, S.K., Verma, A., Parashar, A. (2024). “Effect of Reinforcing Nanomaterials on the Glass Transient Temperature and Viscoelastic Properties of Polymer Composites.” In Dynamic Mechanical and Creep-Recovery Behavior of Polymer-Based Composites. Elsevier.

2023
2. Singh, S.K., Chaurasia, A., Verma, A. (2023). “Basics of Density Functional Theory, Molecular Dynamics, and Monte Carlo Simulation Techniques in Materials Science.” In Coating Materials. Springer, Singapore.

2022
3. Chaurasia, A., Singh, S.K., Parashar, A. (2022). “Reinforcing Potential of 2D Nanofiller in Polyethylene: A Molecular Dynamics Approach.” In Forcefields for Atomistic-Scale Simulations: Materials and Applications. Springer, Singapore.
4. Singh, S., Singh, S.K., Verma, A. (2022). “EAM Inter-Atomic Potential—Its Implication on Nickel, Copper, and Aluminum (and Their Alloys).” In Forcefields for Atomistic-Scale Simulations: Materials and Applications. Springer, Singapore.

2020
5. Verma, A., Parashar, A., Singh, S.K., Jain, N., Sanjay, S.M., Siengchin, S. (2020). “Modeling and Simulation in Polymer Coatings.” In Polymer Coatings. CRC Press.

Conference Proceedings

2025

Verma, A., Sandeep Kumar Singh, Ogata, S. (2025). “Shifting of Failure Patterns in Aluminium-Magnesium Alloy Incorporated with Faceted Grain Boundary: An Atomistic-Scale Investigation.” TMS 2025 154th Annual Meeting & Exhibition, USA.

2023
2. Dora, T.L., Sandeep Kumar Singh, Verma, A., Ogata, S., Mishra, R.R. (2023). “A Molecular Dynamics Based Atomistic-Scale Study to Investigate Mechanical Properties of Σ3 Incoherent Non-Arrhenius Grain Boundary.” The Materials Science & Technology (MS&T23), Columbus, Ohio, USA.
3. Dora, T.L., Sandeep Kumar Singh, Verma, A., Ogata, S., Mishra, R.R. (2023). “Molecular Dynamics Study on Tensile Strength of Ni-10Cu Alloy with Pre-Existing Σ3 Grain Boundary.” INCOME 2023, NSUT Delhi.
4. Verma, A., Sandeep Kumar Singh, Ogata, S. (2023). “Atomistic Dynamics of Pre-Existing Edge Dislocations in FCC Metals at High Strain Rates: Arrhenius to Non-Arrhenius Transition.” The Materials Science & Technology (MS&T23), Columbus, Ohio, USA.
5. Verma, A., Sandeep Kumar Singh, Dora, T.L., Ogata, S., Mishra, R.R. (2023). “Stepped (Coherent-Incoherent) Grain Boundary in Miscible Random Alloy Elucidating the Mechanical Response Effect.” Summit of Materials Science 2023 and GIMRT User Meeting 2023, Institute for Materials Research, Tohoku University, Japan.

2022
6. Chaurasia, A., Sandeep Kumar Singh, Singh, M., Parashar, A. (2022). “An Atomistic Approach to Characterize the Shock Response in BNNs Reinforced Polyethylene Nanocomposites.” IMPLAST 2022, IIT Madras.
7. Sandeep Kumar Singh, Chaurasia, A., Parashar, A. (2022). “Atomistic Insights to Study the Effects of Nano-Voids on Compression Behaviour of Single and Bicrystal Nickel.” IMPLAST 2022, IIT Madras.

2021
8. Chaurasia, A., Sandeep Kumar Singh, Parashar, A. (2021). “Atomistic Scale Insight to Investigate the Strain Rate Effect on Mechanical Response of Boron Nitride Nanosheet Reinforced Nanocomposites.” AFTMME 2021, IIT Ropar.
9. Sandeep Kumar Singh, Chaurasia, A., Parashar, A. (2021). “Atomistic Simulations to Study Shock and Ultrashort Pulse Response of High Entropy Alloy.” AFTMME 2021, IIT Ropar.
10. Sandeep Kumar Singh, Parashar, A. (2021). “Molecular Dynamics Simulations to Explore Crack Tip Behaviour in High Entropy Alloys.” 2021 MRS Fall Meeting and Exhibit, Boston, USA.

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