Computational Scientist
AT SCALE (Adaptive Tunability for Synthesis/Control via Autonomous Learning on Edge)
Computational Scientist
AT SCALE (Adaptive Tunability for Synthesis/Control via Autonomous Learning on Edge)

Biography

Ankit Roy is on the Adaptive Tunability for Synthesis/Control via Autonomous Learning on Edge (AT SCALE) team at Pacific Northwest National Laboratory (PNNL). He graduated with a PhD in mechanical engineering from Lehigh University in August 2021, and joined PNNL in September 2021. He works on Li-Al-O ceramics to model the radiation damage in them using molecular dynamics (MD). He is also working on modeling radiation damage in some titanium (Ti) alloys using molecular dynamics. As a part of this doctoral research, Roy used density-functional theory (DFT), MD, and machine learning to explore mechanical and chemical properties of high entropy alloys (HEAs).

Research Interest

  • Computational materials science
  • Molecular dynamics
  • Density-functional theory (DFT)
  • Machine learning as applied to materials science
  • Interest in experiments involving:
    • X-ray diffraction (XRD)
    • Mechanical testing
    • Alloy synthesis by arc melting
    • Open to learning and trying new computational and experimental domains in material science.

Education

PhD in mechanical engineering and mechanics, Lehigh University, 2021

ME in power engineering, Jadavpur University, India, 2018

BE in mechanical engineering, MS Ramaiah Institute of Technology, India, 2014

Awards and Recognitions

  • Peer reviewer: Nature Communications (2022), Scientific Reports (2022), Scripta Materialia (2022), Journal of Molecular Modeling (2022), Metals (2022), Physical Chemistry Chemical Physics (2021), Advanced Engineering Materials (2021)
  • Invited reviewer, IEEE Global Humanitarian Technology Conference, 2022
  • Data visualization high school mentoring, Delta High School, Washington, 2022
  • Best PhD dissertation award, Department of Mechanical Engineering and Mechanics, Lehigh University, 2022
  • Full scholarship, 13th Annual Modeling, Experimentation, and Validation Summer School, Oak Ridge National Laboratory, 2022
  • Award for Paper, Acta Students Awards, Acta Materialia, Inc., July, 2021
  • Intern, Ames National Laboratory, National Science Foundation, 2021
  • Doctoral Fellowship for Teaching and Professoriate Excellence, P.C. Rossin College of Engineering and Applied Science, Lehigh University, 2019-2020
  • Cohort, Creative Scholarship Institute, Lehigh University, 2019-2020
  • Teaching Fellowship, P.C. Rossin College of Engineering and Applied Science, Lehigh University, 2018-2019

Publications

2025

  • Roy A., G. Nandipati, A.M. Casella, D.J. Senor, R. Devanathan, and A. Soulami. 2025. "A review of displacement cascade simulations using molecular dynamics emphasizing interatomic potentials for TPBAR components." npj Materials Degradation 9, no. _:Art. No. 1. PNNL-SA-202382. doi:10.1038/s41529-024-00536-9
  • Roy A., W. Jiang, G. Nandipati, A.M. Casella, D.J. Senor, A. Soulami, and R. Devanathan. 2025. "Molecular Dynamics Study of grain boundaries as defect sinks under irradiation in LiAlO2 and LiAl5O8." npj Materials Degradation 9:Art. No. 20. PNNL-SA-202853. doi:10.1038/s41529-025-00565-y

2024

  • Burns C.A., S.J. Livers, S. Meher, A. Mahmud, D. Garcia, P. Meher, and T. Hartmann, et al. 2024. Development Results on Replacement Materials for Current Scarce or High Supply Chain Risk Materials. PNNL-36491. Richland, WA: Pacific Northwest National Laboratory. Development Results on Replacement Materials for Current Scarce or High Supply Chain Risk Materials
  • Horangic D.B., F.W. Hilty, L.R. Hubbard, J. Reiser, F. Cintron Colon, R.E. Fluor, and J. Gutierrez Jr, et al. 2024. "The effect of 316 steel surface roughness on absorption of 1064 nm laser emissions." MRS Advances 9, no. 20:1611-1616. PNNL-SA-199206. doi:10.1557/s43580-024-00965-3
  • Hubbard L.R., F.W. Hilty, A. Roy, S.M. Miley, N.R. Overman, S.E. Muller, and K.R. Fiedler, et al. 2024. "Optical Evidence of Compositional Fractioning Between Plasma-Condensed and Melt Pool Matter." Advanced Engineering Materials 26, no. 13:Art. No. 2302177. PNNL-SA-193129. doi:10.1002/adem.202302177
  • Meher S., A. Mahmud, C.M. Silva, A.M. Rieffer, I.J. van Rooyen, A. Roy, and P.A. Renner, et al. 2024. Studies on Printability Methodologies and Directed-Energy-Deposition-Fabricated Iron Alloys for Nuclear Applications. PNNL-36408. Richland, WA: Pacific Northwest National Laboratory. Studies on Printability Methodologies and Directed-Energy-Deposition-Fabricated Iron Alloys for Nuclear Applications
  • Nandipati G., D.J. Edwards, A. Roy, D.J. Senor, and A.M. Casella. 2024. Effect of Hydrogen and Helium on Irradiation Damage Accumulation in Nickel. PNNL-36878. Richland, WA: Pacific Northwest National Laboratory. Effect of Hydrogen and Helium on Irradiation Damage Accumulation in Nickel
  • Roy A., A.R. Swope, R. Devanathan, and I. van Rooyen. 2024. "Chemical composition based machine learning model to predict defect formation in additive manufacturing." Materialia 33. PNNL-SA-189350. doi:10.1016/j.mtla.2024.102041
  • Roy A., L.R. Hubbard, N.R. Overman, K.R. Fiedler, D.B. Horangic, F.W. Hilty, and M.L. Taheri, et al. 2024. "Machine learning and molecular dynamics simulations aided insights into condensate ring formation in laser spot welding." Scientific Reports 14, no. _:Art. No. 30068. PNNL-SA-200209. doi:10.1038/s41598-024-79755-8
  • Roy A., M. Sassi, K. Pitike, M.S. Lanza, A.M. Casella, D.J. Senor, and C. Matthews, et al. 2024. "Cluster dynamics simulations of tritium and helium diffusion in lithium ceramics." Journal of Nuclear Materials 592, no. _:Art. No. 154970. PNNL-SA-192566. doi:10.1016/j.jnucmat.2024.154970
  • Roy A., R. Kalsar, M. Song, and V.V. Joshi. 2024. "Atomistic simulations to reveal HIP-bonding mechanisms of Al6061/Al6061." Acta Materialia 281, no. _:Art No. 120402. PNNL-SA-196459. doi:10.1016/j.actamat.2024.120402
  • van Rooyen I.J., S. Meher, A. Mahmud, A. Roy, S. Mantri, X. Zhang, and W. Chen. 2024. Evaluation of DED and LPBF Fe-based Alloys Process Application Envelopes based on Performance, Process Economics, Supply Chain Risks, and Reactor-specific Targeted Components. PNNL-36772. Richland, WA: Pacific Northwest National Laboratory. Evaluation of DED and LPBF Fe-based Alloys Process Application Envelopes based on Performance, Process Economics, Supply Chain Risks, and Reactor-specific Targeted Components

2023

  • Meher S., C.M. Silva, M. Nartu, A. Roy, W.E. Frazier, M. Komarasamy, and T. Ajantiwalay, et al. 2023. Evaluation of printability methodologies and feasibility to down select LBPF steel and other materials for nuclear applications. PNNL-34601. Richland, WA: Pacific Northwest National Laboratory. Evaluation of printability methodologies and feasibility to down select LBPF steel and other materials for nuclear applications
  • Roy A., A. Hussain, P. Sharma, G. Balasubramanian, M. Taufique, R. Devanathan, and P. Singh, et al. 2023. "Rapid discovery of high hardness multi-principal-element alloys using a generative adversarial network model." Acta Materialia 257. PNNL-SA-184145. doi:10.1016/j.actamat.2023.119177
  • Roy A., D.J. Senor, A.M. Casella, and R. Devanathan. 2023. "Molecular dynamics simulations of radiation response of LiAlO2 and LiAl5O8." Journal of Nuclear Materials 576. PNNL-SA-171974. doi:10.1016/j.jnucmat.2023.154280
  • Roy A., D.J. Senor, D.J. Edwards, A.M. Casella, and R. Devanathan. 2023. "Insights into radiation resistance of titanium alloys from displacement cascade simulations." Journal of Nuclear Materials 586. PNNL-SA-183956. doi:10.1016/j.jnucmat.2023.154695

2022

  • Roy, A., P. Singh, G. Balasubramanian, and D. D. Johnson. 2022. "Vacancy Formation Energies and Migration Barriers in Multi-principal Element Alloys." Acta Materialia 226: 117611, 1-9.
  • Roy, A., M. F. N. Taufique, H. Khakurel, R. Devanathan, D. D. Johnson, and G. Balasubramanian. 2022. "Machine-learning-guided Descriptor Selection for Predicting Corrosion Resistance in Multi-principal Element Alloys." npj Materials Degradation 6: 1-10.
  • Roy, A., R. Devanathan, D. D. Johnson, and G. Balasubramanian. 2022. "Grain-size Effects on the Deformation in Nanocrystalline Multi-principal Element Alloy." Materials Chemistry and Physics 277: 125546.
  • Roy, A., I. Roy, L. J. Santodonato, and G. Balasubramanian. 2022. "Data-Guided Feature Identification for Predicting Specific Heat of Multicomponent Alloys." JOM: 1-8.

2021

  • Sreeramagiri, P., A. Roy, and G. Balasubramanian. 2021. "Effect of Cooling Rate on the Phase Formation of AlCoCrFeNi High-entropy Alloy." Journal of Phase Equilibria and Diffusion 42 (5): 772-780.
  • Khakurel, H., M. F. N. Taufique, A. Roy, G. Balasubramanian, G. Ouyang, J. Cui, D. D. Johnson, and R. Devanathan. 2021. "Machine Learning Assisted Prediction of the Youngs Modulus of Compositionally Complex Alloys." Scientific Reports 11 (1): 1-10.
  • Munshi, J., A. Roy, S. Hansen, C. E. Ekuma, and G. Balasubramanian. 2021. "Effect of Vacancy Defects on the Thermal Transport of -Ga2O3." Molecular Simulation 47 (12): 1017-1021.
  • Roy, A. and G. Balasubramanian. 2021. "Predictive Descriptors in Machine Learning and Data-enabled Explorations of High-entropy Alloys." Computational Materials Science 193: 110381.
  • Roy, A., J. Munshi, and G. Balasubramanian. 2021. "Low Energy Atomic Traps Sluggardize the Diffusion in Compositionally Complex Refractory Alloys." Intermetallics 131: 107106 (1-6).
  • Roy, A., P. Sreeramagiri, T. Babuska, B. Krick, P. K. Ray, and G. Balasubramanian. 2021. "Lattice Distortion as an Estimator of Solid Solution Strengthening in High-entropy Alloys." Materials Characterization 172: 110877 (1-10).

2020

  • Sarkar, S., T. Roy, A. Roy, S. Moitra, R. Ganguly, and C. M. Megaridis. 2020. "Revisiting the Supplementary Relationship of Dynamic Contact Angles Measured by Sessile-droplet and Captive-bubble Methods: Role of Surface Roughness." Journal of Colloid and Interface Science 581: 690-697.
  • Gianelle, M., A. Kundu, K. P. Anderson, A. Roy, G. Balasubramanian, H. Chan. 2020. "A Novel Ceramic Derived Processing Route for Multi-Principal Element Alloys." Materials Science and Engineering: A. 793: 139892 (1-6).
  • Roy, A., T. Babuska, B. Krick, and G. Balasubramanian. 2020. "Machine Learned Feature Identification for Predicting Phase and Youngs Modulus of Low, Medium and High Entropy Alloys." Scripta Materialia 185: 152-158.

Prior to 2020

  • Rickman, J., H. Chan, M. Harmer, J. Smeltzer, C. Marvel, A. Roy, and G. Balasubramanian. 2019. "Materials Informatics for the Screening of Multi-Principal Elements and High-Entropy Alloys." Nature Communications 10(1): 1-10.
  • Gupta, R., C. Das, A. Roy, R. Ganguly, and A. Datta. 2018. "Arduino Based Temperature and Humidity Control for Condensation on Wettability Engineered Surfaces." Emerging Trends in Electronic Devices and Computational Techniques (EDCT): 1-6.

Currently under review

  • Roy, A., A. M. Casella, D. J. Senor, and R. Devanathan. "Comparison of Lithium Diffusion in -LiAlO2 and LiAl5O8 Using Molecular Dynamics Simulations." Journal of Nuclear Materials, under review.