Deep Choudhuri

Currently, we are focussed on understanding: (A) non-classical nucleation pathways during solidification; (B) chemical reactivity and properties of hybrid inorganic-organic materials like Si-based polyhedral oligomeric silsesquioxnes and metal-organic frameworks; and, (C) defect arrangements in high-temperature alloys.  Our recent findings are as follows:

(A) By coupling ab initio Molecular Dynamics and unsupervised learning algorithms, we have discovered two transformation pathways during the solidification of binary Al-Sc allloys: (i)$\mathrm{Sc}-centere\mathrm{d-}polyhedrons\to L12-{\mathrm{Al}}_3\mathrm{Sc}\to liquid-Al/L12-Al3Sc-interfacia\mathrm{l-}ordering\to fcc-\mathrm{Al}$; and (ii) $\mathrm{Sc}-centere\mathrm{d-}polyhedrons\to hcp-\mathrm{Al}\to bcc-\mathrm{Al}\to fcc-\mathrm{Al}$. These pathways open doors for engineering alloy solidification - starting from the liquid state.(Physical Review Materials, 6(10), p.103406)

(B) Trisilanol polyhedral oligomeric silsesquioxane (POSS) are a category of inorganic–organic material that comprise an inorganic open cage silica structure, organic attachments, and silanol  (SiOH) groups. Recently, trisilanol POSS was added to Al-based alloys, and found to promote substantial microstructural refinement, and improved mechanical strength and fatigue life compared to conventional compositions. To better understand the interaction between liquid-Al atoms and POSS, we have used ab initio molecular dynamics simulations at 1500 K. We found that that Al atoms modified the silanol groups to form, two energetically favorable coordinate complexes: monodentate SiOAl and bidentate (SiO)₂Al. Such complexes were formed by Al atoms attracting electrons towards themselves from the POSS molecule. This bonding mechanism allowed trisilanol POSS to organize the neighboring Al atoms into geometric motifs that can potentially serve as nucleation sites within liquid-Al, and facilitate microstructural refinement. (Computational Materials Science, 139, p.112985)

(C) Several high-temperature body-centered cubic (bcc) structural materials such as Nb-, Zr- and Ti-based alloys undergo phase separation, which is a second-order phase transformation, whereby the host lattice decomposes into distinct bcc domains with different compositions. Using hybrid Monte Carlo/Molecular Dynamics simulations, we studied the high-strain-rate response of bcc-forming Nb–xZr (x = 0, 25, 50 at.%) alloys at 1000 K. Our investigation shows that softening of bcc alloys can result from a coupling of mechanisms involving local solute segregation, displacive phase transformation and twinning occurring across multiple slip planes. (Journal of Materials Science, p.1-20)

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

1. 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.
2. Choudhuri, D., Lee, A., (2024),"Ab initio molecular dynamics study of interactions between isolated polyhedral oligomeric silsesquioxane trisilanols and aluminum", Computational Materials Science - accepted
3. [Invited Article] Hasan, M.M.**, Srinivasan, S.G., Choudhuri, D., (2023) "Transformation and twinning induced plasticity in phase separated bcc Nb-Zr alloys: An atomistic study", Journal of Materials Science, 59, p.4728–4747
4. 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.
5. 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.
6. Eshed, E., Choudhuri, D. and Osovski, S., (2022). “M₇C₃: The story of a misunderstood carbide”. Acta Materialia, p.117985.
7. 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.)
8. 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.
9. Choudhuri, D., (2021).“Local structure and bonding environment of intermetallic β₁ precipitate phase nucleus in binary Mg-Nd”. Computational Materials Science,187, p.110111.
10. 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)
11. Choudhuri, D. and Majumdar, B.S., (2020). "Structural changes during crystallization and vitrification of dilute FCC-based binary alloys". Materialia, 12, p.100816.
12. 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.
13. Reynolds, C.R., Herl, Z., Ley, N.A., Choudhuri, D., Lloyd, J.T. and Young, M.L., (2020). "Comparing CALPHAD predictions with high energy synchrotron radiation X-ray diffraction measurements during in situ annealing of Al₃CoCrFeNi high entropy alloy". Materialia, 12, p.100784.
14. 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

1. A. CampBell, "Strength and mechanical response of Dual-phase Ni/Al bicrystals: A comparison between Kurdjumov-Sachs and Nishiyama Wasserman interfaces", Masters Thesis, New Mexico Institute of Mining and Technology, 2021
2. P. Paranjape, "First principles study of the effect of local bonding on the diffusion mechanisms in alloys", PhD Dissertation, University of North Texas, 2021 (Co-advised from NMT)

Graduate:  

1. Md. Mahmmudul Hasan (Masters program)
2. Brianne Boyd (Accelerated Masters program)
3. Rashedul Chowhury (Masters program)
4. Gabriel Beltran (Accelerated Masters program)

Undergraduate:  

1. Jonah Masek

Former students:

1. Audrey CampBell, MS (pursuing PhD at Arizona State University)
2. Priya Paranjape (PhD student from University from North Texas)
3. Reilly Knox, BS (pursuing PhD at Pennsylvania State University)
4. Hunter Wilkinson, BS (3D Glass Solutions)
5. Skyler Matteson, BS (Department of Transportation)
6. Logan Blake, ME (Intel)
7. Joseph Liu (former Sophomore Research Program grant recipient)
8. Erica Pape
9. Andrew Hubbard

1. Github: Few in-house programs (and forks) used in my group
2. A student-friendly guide to running ab initio MD simulations using VASP - prepared by Brianne Boyd 
3. Lectures on Computational Materials Science

MTLS 202 &202L Materials Engineering 1

MTLS 235 Materials Engineering 2

MTLS 3010 Microstructure and processing

MTLS 3027/3207D Physical Metallurgy

MTLS 4046/4046D Survey of Computer Methods in Materials Science

MTLS 5091 Thesis

MTLS 5000 Directed Study

MTLS 580/580D Dislocation theory

MTLS 592 Graduate Seminar