深Choudhuri

Currently, we are focussed on underst和ing: (A) non-classical nucleation pathways during solidification; (B) chemical reactivity 和 properties of hybrid inorganic-organic 材料 like Si-based 聚hedral oligomeric silsesquioxnes 和 metal-organic frameworks; 和, (C) defect arrangements in high-temperature 合金.  Our recent findings are as follows:

(A) 通过耦合 从头开始 Molecular Dynamics 和 unsupervised learning algorithms, we have discovered two transformation pathways during the solidification of binary Al-Sc allloys: (i)$\mathrm{Sc}-centere\mathrm{d-}polyhedrons\to L12-{\mathrm{Al}}_3\mathrm{Sc}\to liquid-Al/L12-Al3Sc-interfacia\mathrm{l-}ordering\to fcc-\mathrm{Al}$; 和 (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 液态.(Physical Review Materials, 6(10), p.103406)

(B) Trisilanol 聚hedral oligomeric silsesquioxane (彼得) are a category of inorganic–organic material that comprise an inorganic open cage silica structure, organic attachments, 硅烷醇(Si哦)组. Recently, trisilanol 彼得 was added to Al-based 合金, 和 found to promote substantial microstructural refinement, 和 improved mechanical strength 和 fatigue life compared to conventional compositions. To better underst和 the interaction between liquid-Al atoms 和 彼得, w我们用过 从头开始 分子动力学 simulations at 1500 K. We found that that Al atoms modified the silanol groups to form, two energetically favorable coordinate complexes: monodentate SiO阿尔和bidentate (SiO)₂Al. Such complexes were formed by Al atoms attracting electrons towards themselves from the 彼得 molecule. This bonding mechanism allowed trisilanol 彼得 to organize the neighboring Al atoms into geometric motifs that can potentially serve as nucleation sites within liquid-Al, 和 facilitate microstructural refinement. (Computational Materials Science, 139, p.112985)

 

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

1. NSF的职业: Emergence of in-liquid structures in metallic 合金 by nucleation 和 growth (PI)
2. American Chemical Society, Petroleum 研究 Fund: Correlation between bond dynamics 和 thermodynamic factors in negative thermal expansion 材料 (PI)
3. S和ia National Laboratory - LDRD: 从头开始 MD simulation of gas entrapment in metal-organic-frameworks (PI)
4. NSF核磁共振: Track I - Acquisition of a High Performace Computing System at 威尼斯人app下载 (Co-PI)
5. Army 研究 Laboratory: Atomistic Modeling: Engineer Liquid Phase Structure 和 Composition for a High Density of Nucleation Sites (Co-PI)
6. NMT Sophomore research program 
7. NMT-Hoonify NMSBA project - Completed (Co-PI)

*本科 student co-author, **研究生 student co-author, “   ” corresponding author

Independent career publications @NMT (Fall'19 - present)

1. Choudhuri D.,莱因哈特. A.J., (2024),"Interaction between water 和 point defects inside volume-constrained α-quartz: An 从头开始 分子动力学 study at 300K", Journal of Applied Physics - - - - - -接受
2. Choudhuri D.李，A., (2024),"从头开始 分子动力学 study of interactions between isolated 聚hedral oligomeric silsesquioxane trisilanols 和 aluminum", Computational Materials Science - - - - - -接受
3. [Invited Article] Hasan, M.M.**，斯里尼瓦桑，S.G., Choudhuri D., (2023) "Transformation 和 twinning induced plasticity in phase separated bcc Nb-Zr 合金: An atomistic study", Journal of Materials Science, 59, p.4728–4747
4. 威尔金森,H.*， Boyd, B.*，奥康奈尔，J.M.**，诺克斯，R.莱因哈特，A.J.Majumdar, B.S. 和 Choudhuri D., (2023). "Factors controlling heteroepitaxial phase formation at intermetallic-Al3Sc/liquid 接口". Journal of Applied Physics, 133(12), p.124902.
5. Choudhuri D.马宗达，B.S. 和威尔金森，H*., (2022). “Investigation of in-liquid ordering mediated transformations in Al-Sc via 从头开始 分子动力学 和 unsupervised learning”. Physical Review Materials, 6(10), p.103406.
6. 艾许,E.乔杜里，D. 奥索夫斯基，S., (2022). “M₇C₃: The story of a misunderstood carbide”. Acta Materialia, p.117985.
7. Choudhuri D. 布莱克，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.马特森，S*. 诺克斯是R*., (2021). “Nucleation of coupled body-centered-cubic 和 closed-packed structures in liquid Ni-Cr 合金”. Scripta Materialia, 199, p.113857.
9. Choudhuri D., (2021).“Local structure 和 bonding environment of intermetallic β₁ precipitate phase nucleus in binary Mg-Nd”. Computational Materials Science,187, p.110111.
10. Paranjape P.**，斯里尼瓦桑，S.G. 和 Choudhuri D.*, (2020). "Correlation between bonding, vacancy migration mechanisms, 和 creep in model binary 和 ternary hcp-Mg solid solutions". Journal of Applied Physics, 128(14), p.145103. (Student was my PhD advisee from UNT)
11. Choudhuri D. 马宗达，B.S., (2020). "Structural changes during crystallization 和 vitrification of dilute FCC-based binary 合金". Materialia, 12, p.100816.
12. Choudhuri D. 坎贝尔，A.**, (2020). "Interface dominated deformation mechanisms in two-phase fcc/B2 nanostructures: Nishiyama-Wasserman vs. Kurdjumov-Sachs 接口". Computational Materials Science, 177, p.109577.
13. 雷诺兹,C.R.， Herl, Z.纽约州莱纳州.A.乔杜里，D.劳埃德·J.T. 杨，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斯里尼瓦桑，S.G. 米什拉，R.S., (2020). “Deformation of lamellar FCC-B2 nanostructures containing Kurdjumov-Sachs 接口: Relation between interfacial structure 和 plasticity”. International Journal of Plasticity, 125, pp.191-209

Selected computational publications from postdoctoral research

1. Choudhuri D. 和南卡罗来纳州的斯里尼瓦桑.G., (2019). "Density functional theory-based investigations of solute kinetics 和 precipitate formation in binary magnesium-rare earth 合金: A review". Computational Materials Science, 159, pp.235-256. (Invited paper in special issue – “Rising Stars in Computational Materials Science”)
2. Choudhuri D.格瓦拉尼，B.戈尔斯，S.Komarasamy, M.Mantri, S.A.斯里尼瓦桑，S.G.Mishra, R.S. 班纳吉，R., (2019). "Enhancing strength 和 strain hardenability via deformation twinning in fcc-based high entropy 合金 reinforced with intermetallic compounds." Acta Materialia, 165, pp.420-430.
3. Choudhuri D.舒克拉，S.格瓦拉尼，B.班纳吉，R. 米什拉，R.S., (2019). "Deformation induced intermediate metastable lattice structures facilitate ordered B2 nucleation in a fcc-based high entropy alloy". Materials 研究 Letters, 7(1), pp.40-46.
4. Choudhuri D.班纳吉，R. 和南卡罗来纳州的斯里尼瓦桑.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(8), pp.5684-5695.
5. Choudhuri D.斯里尼瓦桑，S.G.吉布森，M。.A.，郑，Y.耶格尔，D.L.弗雷泽，H.L. 巴纳吉, R., (2017). "Exceptional increase in the creep life of magnesium rare-earth 合金 due to localized 加强债券." Nature Communications, 8(1), pp.1-9.
6. Choudhuri D.，郑，Y.，阿拉姆，T.，史，R.亨德里克森，M.Banerjee, S.王, Y.斯里尼瓦桑，S.G.弗雷泽，H. 班纳吉，R., (2017). "Coupled experimental 和 computational investigation of omega phase evolution in a high misfit titanium-vanadium alloy." Acta Materialia, 130, pp.215-228.
7. Choudhuri D.班纳吉，R. 和南卡罗来纳州的斯里尼瓦桑.G., (2017). "Interfacial structures 和 energetics of the strengthening precipitate phase in creep-resistant Mg-Nd-based合金." NPG Scientific Reports, 7(1), pp.1-8.
8. Choudhuri D.斯里尼瓦桑，S.G.吉布森，M。.A. 班纳吉，R., 2017. Bonding environments in a creep–resistant Mg–RE–Zn alloy. In Magnesium Technology 2017 (pp. 471-475). Cham: Springer International Publishing.
9. Choudhuri D.，阿拉姆，T.博卡，T.格瓦拉尼，B.Mantri, A.S.斯里尼瓦桑，S.G.吉布森，M。.A. 班纳吉，R., (2015). "Formation of a Huesler-like L21 phase in a CoCrCuFeNiAlTi high-entropy alloy." Scripta Materialia, 100, pp.36-39.
10. Choudhuri D.纽约州登奇市.， Nag, S.吉布森，M。.A. 班纳吉，R., (2014). "Role of applied uniaxial stress during creep testing on precipitation in Mg–Nd 合金." Materials Science 和 Engineering: A, 612, pp.140-152.
11. Choudhuri D.纽约州登奇市.， Nag, S.， Meher, S.，阿拉姆，T.吉布森，M。.A. 巴纳吉, R., (2014). "Homogeneous 和 heterogeneous precipitation mechanisms in a binary Mg–Nd alloy." Journal of Materials Science, 49, pp.6986-7003.

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

研究生:  

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

本科:  

1. Gavin刺激
2. 安德鲁·哈伯德

学生:

1. Audrey CampBell, MS (pursuing PhD at Arizona State University)
2. Reilly Knox, BS (pursuing PhD at Pennsylvania State University)
3. Hunter Wilkinson, BS (3D Glass Solutions)
4. Skyler Matteson, BS (Department of Transportation)
5. Logan Blake, ME (Intel)
6. Joseph Liu (former Sophomore 研究 Program grant recipient)
7. 艾丽卡佩普

1. Github: Few in-house programs (和 forks) used in my group
2. A student-friendly guide 运行 从头开始 MD simulations using VASP - prepared by Brianne Boyd 
3. Lectures on Computational Materials Science

mtl 202 &202L Materials Engineering 1

MTLS 235 Materials Engineering 2

MTLS 3010 Microstructure 和 processing

MTLS 3027/3207D Physical Metallurgy

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

MTLS 5091论文

MTLS 5000 Directed Study

MTLS 580/580D Dislocation theory

MTLS 592 研究生 Seminar