Classical Molecular Dynamics and Monte Carlo simulations; Density functional theory
& Ab initio Molecular Dynamics; Mean-field theory and modelling; Machine learning
Education
Ph.D. Materials Science and Engineering, Michigan State University, 2009
Bachelor鈥檚 in Technology (B Tech) in Materials Science and Engineering, Indian Institute of Technology (IIT), Kharagpur, 2002
Employment History &Academic Preparation
Associate Professor, Department of Materials and Metallurgical Engineering, 色狐入口 Institute of Mining and Technology, Socorro, NM, 2024-present
Assistant Professor, Department of Materials and Metallurgical Engineering, 色狐入口 Institute of Mining and Technology, Socorro, NM, 2019-2024
Research Assistant Professor, Department of Materials Science and Engineering, University of North Texas, Denton, TX, 2017-2019
Postdoctoral Research Associate, Department of Materials Science and Engineering, University of North Texas, Denton, TX, 2012-2017
Postdoctoral Research Associate, Insititute for Shock Physics, Washington State University, Pullman, WA, 2009-2012
Computational Microstructure Physics Group
Our mission is to computationally discover atomic-scale phenomena that will help in
engineering materials for targeted applications. For this pupose, we employ concepts
at the intersection of Materials Science, Condensed Matter Physics, Chemistry & Micro-mechanics.
Current Projects
Currently, we are focussed on understanding: (A) non-classical nucleation pathways; (B) chemical reactivity and properties of hybrid inorganic-organic framework materials;
and, (C) defect formation in high-temperature alloys. Some of our recent findings are:
(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)Sc鈭�centered-polyhedrons鈫扦12鈭�Al3Sc鈫�liquid鈭�Al/L12鈭�Al3Sc-interfacial-ordering鈫�fcc鈭�Al; and (ii) Sc鈭�centered-polyhedrons鈫�hcp鈭�Al鈫�bcc鈭�Al鈫�fcc鈭�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鈥搊rganic
material that comprise an inorganic open cage silica structure, organic attachments,
and silanol (SiOH) groups. Using ab initio MD we found that that Al atoms modified the silanol groups to form, two energetically favorable
coordinate complexes: monodentate SiOAl and bidentate (SiO)2Al.This bonding mechanism allows 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)
Funding agencies
NSF CAREER: Condensed Matter and Materials Theory
American Chemical Society: Petroleum Research Fund
Laboratory Directed Research and Development: Sandia National Laboratory
Choudhuri, D., Rinehart. A.J., (2024),"", Journal of Applied Physics, 135(16), p.65103.
Choudhuri, D., Lee, A., (2024),"", Computational Materials Science - accepted
[Invited Article] Hasan, M.M.**, Srinivasan, S.G., Choudhuri, D., (2023) "", Journal of Materials Science, 59, p.4728鈥�4747
Wilkinson, H.*, Boyd, B.*, O鈥機onnell, J.M.**, Knox, R., Rinehart, A.J., Majumdar,
B.S. and Choudhuri, D., (2023). "". Journal of Applied Physics, 133(12), p.124902.
Choudhuri, D., Majumdar, B.S. and Wilkinson, H*., (2022). 鈥�鈥�. Physical Review Materials, 6(10), p.103406.
Eshed, E., Choudhuri, D. and Osovski, S., (2022). 鈥�鈥�. Acta Materialia, p.117985.
Choudhuri, D. and Blake, L.**, (2021). 鈥�鈥�. Journal of Materials Science, 56(12), pp.7474-7493. (Article was a finalist for the prestigious Robert Wolfgang Cahn award.)
Choudhuri, D., Matteson, S*. and Knox, R*., (2021). 鈥�鈥�. Scripta Materialia, 199, p.113857.
Choudhuri, D., (2021).鈥�鈥�. Computational Materials Science,187, p.110111.
Paranjape, P.**, Srinivasan, S.G. and Choudhuri, D.*, (2020). "C". Journal of Applied Physics, 128(14), p.145103. (Student was my PhD advisee from UNT)
Choudhuri, D. and Majumdar, B.S., (2020). "". Materialia, 12, p.100816.
Choudhuri, D. and CampBell, A.**, (2020). "". Computational Materials Science, 177, p.109577.
Reynolds, C.R., Herl, Z., Ley, N.A., Choudhuri, D., Lloyd, J.T. and Young, M.L., (2020). "". Materialia, 12, p.100784.
Choudhuri, D, Srinivasan, S.G. and Mishra, R.S., (2020). 鈥�鈥�. International Journal of Plasticity, 125, pp.191-209
More publications can be found
Theses and disserations
A. CampBell, "Strength and mechanical response of Dual-phase Ni/Al bicrystals: A comparison
between Kurdjumov-Sachs and Nishiyama Wasserman interfaces", Masters Thesis, 色狐入口
Institute of Mining and Technology, 2021
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)
Students
Graduate:
Md. Mahmmudul Hasan (Masters program)
Rashedul Chowhury (Masters program)
Gabriel Beltran (Accelerated Masters program)
Brianne Boyd (Accelerated Masters program)
Biswajit Ghosh (PhD program)
Undergraduate:
Jonah Masek
Former students:
Audrey CampBell, MS (pursuing PhD at Arizona State University)
Priya Paranjape (PhD student from University from North Texas)
Reilly Knox, BS (pursuing PhD at Pennsylvania State University)
Hunter Wilkinson, BS (3D Glass Solutions)
Skyler Matteson, BS (Department of Transportation)
Logan Blake, ME (Intel)
Joseph Liu (former Sophomore Research Program grant recipient)
Erica Pape
Andrew Hubbard
Resources
: Few in-house programs (and forks) used in my group
