First principles and Molecular Dynamics simulations
Transmission Electron microscopy
Integrated Computational Materials Science (ICME)
Crystallography and chemical bonding
Education
PhD Materials Science and Engineering
Dissertation title: Influence of nanostructured chemicals on the microstructures and
mechanical reliability of lead-free Tin-based solders
Michigan State University, East Lansing, MI
Graduation: August 2009
Bachelor’s in Technology (B Tech) Metallurgical and Materials Engineering,
Indian Institute of Technology (IIT), Kharagpur
Graduation: June 2002
Plain Language Summaries of Recent Research
Physics-based framework for alloy transformations and microstructure development
Recently, we have found that the character of chemical bonds between solute atoms
(within a solid solution) biases an alloy to nucleate daughter phases with specific
kind of crystallography during the early stages of precipitation. For example, in
creep-resistant Mg-Nd-Zn pre-existing valence electron localization along the c-axis
of hcp-Mg facilitates the formation of precipitates, with hexagonal structure (space
group P -62m), on the basal (0002) habit planes (see adjoining Figure). Similar relationship
between anisotropic valence electron localization and microstructure was also noted
in Mg-Nd, Mg-Gd and bcc-Titanium alloys. Such empirical “bond-microstructure” relationship
guides our alloy design principles. Based on this notion, we are currently using density
functional theory (DFT)-based first principles computations to replace/reduce costly
rare-earth (RE) elements in creep-resistant Mg-RE variants, while retaining most (if
not all) of the “microstructural” advantages of Mg-RE.
References
Choudhuri, Deep and S.G. Srinivasan, “Density functional theory-based investigations
of solute kinetics and precipitate formation in binary Magnesium-rare earth alloys:
A review”, Computational Materials Science, 159 (2019): 235-256 (Invited paper in special issue – “Rising Stars in Computational Materials Science”)
Choudhuri, Deep, Srivilliputhur G. Srinivasan, Mark A. Gibson, Yufeng Zheng, David
L. Jaeger, Hamish L. Fraser, and Rajarshi Banerjee. "Exceptional increase in the creep
life of magnesium rare-earth alloys due to localized bond stiffening." Nature Communications 8, no. 1 (2017): 2000.
Choudhuri, Deep, R. Banerjee, and S. G. Srinivasan. "Interfacial structures and energetics
of the strengthening precipitate phase in creep-resistant Mg-Nd-based alloys." Scientific Reports 7 (2017): 40540.
Choudhuri, Deep, Y. Zheng, T. Alam, R. Shi, M. Hendrickson, S. Banerjee, Y. Wang,
S. G. Srinivasan, H. Fraser, and R. Banerjee. "Coupled experimental and computational
investigation of omega phase evolution in a high misfit titanium-vanadium alloy."
Acta Materialia 130 (2017): 215-228
Choudhuri, Deep, S. G. Srinivasan, Mark A. Gibson, and Rajarshi Banerjee. "Bonding
Environments in a Creep-Resistant Mg-RE-Zn Alloy." In Proceedings of Magnesium Technology
2017, pp. 471-475. Springer Nature, 2017.
Recent Presentations
Choudhuri, Deep, Srivilliputhur G. Srinivasan, Mark A. Gibson, Yufeng Zheng, Hamish
L. Fraser, and Rajarshi Banerjee; Effect of lattice-level covalent character on phase and interfacial stability in Mg-Alloys, Phoenix, TMS Annual Meeting (2018)
Choudhuri, Deep, Srivilliputhur G. Srinivasan, Mark A. Gibson, Yufeng Zheng, Hamish
L. Fraser, and Rajarshi Banerjee; A coupled experimental and computational investigation of creep-resistant Mg-RE-Zn
alloy, Phoenix, TMS Annual Meeting (2018)
Choudhuri, Deep, Srivilliputhur G. Srinivasan, and Rajarshi Banerjee; Interfacial structures and energetics of strengthening precipitate phase in a creep-resistant
Mg-Nd-based alloys, Phoenix, TMS Annual Meeting (2018)
Choudhuri, Deep, Srivilliputhur G. Srinivasan, Mark A. Gibson, and Rajarshi Banerjee;
Bonding environment in a creep-resistant Mg-Nd-Zn alloy, Nashville, TMS Annual Meeting (2017)
Deformation mechanisms in multiphase microstructures via crystallographically informed
large-scale atomistic simulations
Multiphase microstructures containing large volume fractions of secondary and/or ternary
phases are found in many alloy systems - from conventional alloys like duplex steels
and alpha-beta titanium to a new class of materials called “high entropy” or complex
concentrated alloys (HEAs / CCAs). Dislocation plasticity in these microstructures
is greatly affected by the inter-phase interfaces, where, depending on its atomic
structure, an incoming dislocation can interact with the interface through a variety
of mechanisms. Such interactions are further complicated by critical microstructural
features like inter-phase crystallographic orientation relationship, solute content
and morphology. We have tackled such complex coupled behavior by “computationally”
isolating the influence of each microstructural feature in a model dual-phase microstructure.
The figure below provides an example of a typical information flow embedded in our
approach. We use crystallographic information gained from transmission electron microscopy
to inform our Molecular Dynamics (MD) simulations, which involves multi-million atom,
multi-phase polycrystalline ensembles. The broader objective of this endeavor is to
guide microstructure development in engineering alloys and facilitate the selection
of promising HEAs/CCAs compositions.
References
Choudhuri, Deep, Srivilliputhur G Srinivasan and Rajiv S Mishra, " Deformation of
lamellar FCC-B2 nanostructures containing Kurdjumov-Sachs interfaces: Relation between
interfacial structure and plasticity" International Journal of Plasticity 125 (2020):191-209
Choudhuri, Deep, Bharat Gwalani, Stephane Gorsse, Mageshwari Komarasamy, Srinivas
A Mantri, Srivilliputhur G Srinivasan, Rajiv S Mishra, Rajarshi Banerjee. “Enhancing
strength and strain hardenability via deformation twinning in fcc-based high entropy
alloys reinforced with intermetallic compounds” Acta Materialia 165 (2019):420-430.
Choudhuri, Deep, Shivakant Shukla, Whitley B. Green, Bharat Gwalani, Victor Ageh,
Rajarshi Banerjee, and Rajiv S. Mishra. "Crystallographically degenerate B2 precipitation
in a plastically deformed fcc-based complex concentrated alloy." Materials Research Letters 6, no. 3 (2018): 171-177.
Choudhuri, Deep, R. Banerjee, and S. G. Srinivasan. "Uniaxial deformation of face-centered-cubic
(Ni)-ordered B2 (NiAl) bicrystals: atomistic mechanisms near a Kurdjumov–Sachs interface."
Journal of Materials Science 53, no. 8 (2017): 5684-5695. (invited paper for special issue)
Recent Presentations
(Invited talk) Choudhuri, Deep, Bharat Gwalani, Stephane Gorsse, Mageshwari Komarasamy,
Srinivas A Mantri, Srivilliputhur G Srinivasan, Rajiv S Mishra, Rajarshi Banerjee;
Intermetallic compounds enhance twinning and strength in a triplex high entropy alloy, Phoenix, TMS Annual Meeting (2018)