Relevant Publications

Our recent publications are listed below in reverse chronological order. More details can be found here.

*Undergraduate student co-author, **Graduate student co-author, “   ” corresponding author 

2025

1. Chowdhury, R.A..**, Ghose, B**, and Choudhuri, D., (2025), "Uncovering the Role of Critical Bonds in the Thermomechanical Response of Zn2(1,4-benzenedicarboxylate)2(1,4-diazabicyclo[2,2,2]octane) Using Ab Initio Simulations and Physics-Constrained Neural Networks", Langmuir

2. Hasan, M.M.** and Choudhuri, D., (2025), "Metastable states assisted homogeneous nucleation in supercooled liquid aluminum alloys: Insights from a phenomenologically coupled atomistic, phase-field, and machine learning investigation." The Journal of chemical physics, 162(8), p.084501.

2024

3. Boyd, B.*, Choudhuri, D. and Bobbitt, N.S., (2024), "Ab Initio Molecular Dynamics Investigation of Water and Butanone Adsorption on UiO-66 with Defects". Langmuir, 40(45), pp.23654-23672.

4. Choudhuri, D., Rinehart. A.J., (2024),"Interaction between water and point defects inside volume-constrained α-quartz: An ab initio molecular dynamics study at 300K", Journal of Applied Physics, 135(16), p.65103.

5. Choudhuri, D. and Lee, A., (2024),"Ab initio molecular dynamics study of interactions between isolated polyhedral oligomeric silsesquioxane trisilanols and aluminum". Computational Materials Science, 239, p.112985.

6. Hasan, M.M.**, Srinivasan, S.G. and Choudhuri, D., (2024), "Transformation-and twinning-induced plasticity in phase-separated bcc Nb-Zr alloys: an atomistic study". Journal of Materials Science, 59(12), pp.4728-4747. (Invited article)

2023

7. Wilkinson, H.*, Boyd, B.*, O’Connell, J.M.**, Knox, R., Rinehart, A.J., Majumdar, B.S. and Choudhuri, D., (2023). "Factors controlling heteroepitaxial phase formation at intermetallic-Al3Sc/liquid interfaces". Journal of Applied Physics, 133(12), p.124902.

2022

8. Choudhuri, D., Majumdar, B.S. and Wilkinson, H*., (2022). “Investigation of in-liquid ordering mediated transformations in Al-Sc via ab initio molecular dynamics and unsupervised learning”. Physical Review Materials, 6(10), p.103406.

9. Eshed, E., Choudhuri, D. and Osovski, S., (2022). “M7C3: The story of a misunderstood carbide”. Acta Materialia, p.117985.

2021

10. Choudhuri, D., (2021).“Local structure and bonding environment of intermetallic β1  precipitate phase nucleus in binary Mg-Nd”. Computational Materials Science,187, p.110111.

11. Choudhuri, D., Matteson, S*. and Knox, R*., (2021). “Nucleation of coupled body-centered-cubic and closed-packed structures in liquid Ni-Cr alloys”. Scripta Materialia, 199, p.113857.

12. Choudhuri, D. and Blake, L.**, (2021). “Particle curvature effects on microstructural evolution during solid-state sintering: phenomenological insights from phase-field simulations”. Journal of Materials Science, 56(12), pp.7474-7493. (Article was a finalist for the prestigious Robert Wolfgang Cahn award.)

2020

13. Paranjape, P.**, Srinivasan, S.G. and Choudhuri, D.*, (2020). "Correlation between bonding, vacancy migration mechanisms, and creep in model binary and ternary hcp-Mg solid solutions". Journal of Applied Physics, 128(14), p.145103. (Student was my PhD advisee from UNT)

14. Choudhuri, D. and Majumdar, B.S., (2020). "Structural changes during crystallization and vitrification of dilute FCC-based binary alloys". Materialia, 12, p.100816.

15. Choudhuri, D. and CampBell, A.**, (2020). "Interface dominated deformation mechanisms in two-phase fcc/B2 nanostructures: Nishiyama-Wasserman vs. Kurdjumov-Sachs interfaces". Computational Materials Science, 177, p.109577.

16. Choudhuri, D, Srinivasan, S.G. and Mishra, R.S., (2020). “Deformation of lamellar FCC-B2 nanostructures containing Kurdjumov-Sachs interfaces: Relation between interfacial structure and plasticity”. International Journal of Plasticity, 125, pp.191-209

2019

17. Choudhuri, D. and Srinivasan, S.G., 2019. Density functional theory-based investigations of solute kinetics and precipitate formation in binary magnesium-rare earth alloys: A review. Computational Materials Science, 159, pp.235-256.

18. Choudhuri, D., Gwalani, B., Gorsse, S., Komarasamy, M., Mantri, S.A., Srinivasan, S.G., Mishra, R.S. and Banerjee, R., 2019. Enhancing strength and strain hardenability via deformation twinning in fcc-based high entropy alloys reinforced with intermetallic compounds. Acta Materialia, 165, pp.420-430.

19. Choudhuri, D., Shukla, S., Gwalani, B., Banerjee, R. and Mishra, R.S., 2019. Deformation induced intermediate metastable lattice structures facilitate ordered B2 nucleation in a fcc-based high entropy alloy. Materials Research Letters, 7(1), pp.40-46.

2018

20. Choudhuri, D., Banerjee, R. and Srinivasan, S.G., 2018. Uniaxial deformation of face-centered-cubic (Ni)-ordered B2 (NiAl) bicrystals: atomistic mechanisms near a Kurdjumov–Sachs interface. Journal of materials science, 53, pp.5684-5695.

2017

21. Choudhuri, D., Srinivasan, S.G., Gibson, M.A., Zheng, Y., Jaeger, D.L., Fraser, H.L. and Banerjee, R., Exceptional increase in the creep life of magnesium rare-earth alloys due to localized bond stiffening, Nat. Commun. 8 (2017) 

22. Choudhuri, D., Zheng, Y., Alam, T., Shi, R., Hendrickson, M., Banerjee, S., Wang, Y., Srinivasan, S.G., Fraser, H. and Banerjee, R., 2017. Coupled experimental and computational investigation of omega phase evolution in a high misfit titanium-vanadium alloy. Acta Materialia, 130, pp.215-228.

23. Choudhuri, D., Banerjee, R. and Srinivasan, S.G., 2017. Interfacial structures and energetics of the strengthening precipitate phase in creep-resistant Mg-Nd-based alloys. Scientific reports, 7(1), p.40540.

2015

24. Choudhuri, D., Alam, T., Borkar, T., Gwalani, B., Mantri, A.S., Srinivasan, S.G., Gibson, M.A. and Banerjee, R., 2015. Formation of a Huesler-like L21 phase in a CoCrCuFeNiAlTi high-entropy alloy. Scripta Materialia, 100, pp.36-39.

2014

25. Choudhuri, D., Dendge, N., Nag, S., Meher, S., Alam, T., Gibson, M.A. and Banerjee, R., 2014. Homogeneous and heterogeneous precipitation mechanisms in a binary Mg–Nd alloy. Journal of materials science, 49, pp.6986-7003.

26. Choudhuri, D., Dendge, N., Nag, S., Gibson, M.A. and Banerjee, R., 2014. Role of applied uniaxial stress during creep testing on precipitation in Mg–Nd alloys. Materials Science and Engineering: A, 612, pp.140-152.