Deep Choudhuri

目前，我们专注于理解: (A) 凝固过程中的非经典成核途径; (B) chemical reactivity and properties of hybrid inorganic-organic materials like Si-based polyhedral oligomeric silsesquioxnes and metal-organic frameworks; and, (C) 高温合金中的缺陷排列.  我们最近的研究结果如下:

(A) By coupling ab initio Molecular Dynamics and 无监督学习算法, 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.(物理评论材料, 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 与传统的构图相比. 为了更好地理解两者之间的相互作用 液态al原子与POSS, we have used ab initio molecular dynamics 1500 K下的模拟. 我们发现Al原子修饰了硅烷醇基团 形成两种有利于能量的配位配合物:单齿 SiOAl and bidentate (SiO)₂Al. Such complexes were formed by Al atoms attracting electrons towards themselves 来自POSS分子. 这种键合机制使得三烷醇POSS得以组织 the neighboring Al atoms into geometric motifs that can potentially serve as nucleation 在液态铝中的位置，并促进微观结构的细化. (计算材料科学, 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 混合蒙特卡罗/分子动力学 simulations, we studied the high-strain-rate response of bcc-forming Nb–xZr (x = 0, 25, 50 at.%)合金在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 发生在多个滑动面上的孪生. (材料科学学报，p.1-20)

1. NSF CAREER: Emergence of in-liquid structures in metallic alloys by nucleation and growth (PI)
2. 美国化学会石油研究基金: Correlation between bond dynamics and thermodynamic factors in negative thermal expansion materials (PI)
3. 桑迪亚国家实验室- LDRD: Ab initio MD simulation of gas entrapment in metal-organic-frameworks (PI)
4. NSF MRI: Track I - Acquisition of a High Performace Computing System at New Mexico Tech (Co-PI)
5. 陆军研究实验室: Atomistic Modeling: Engineer Liquid Phase Structure and Composition for a High Density 成核位点 (Co-PI)
6. NMT大二研究项目 
7. NMT-Hoonify NMSBA项目-完成(合作主持)

**本科生合著者，**研究生合著者，   通讯作者

独立职业出版物@NMT(2019年秋季至今)

1. Choudhuri, D., Rinehart. A.J., (2024),"Interaction between water and point defects inside volume-constrained α-quartz: An 300K下从头算分子动力学研究", 应用物理杂志 - accepted
2. Choudhuri, D., Lee, A., (2024),"Ab initio molecular dynamics study of interactions between isolated polyhedral oligomeric 硅氧烷三硅烷醇和铝", 计算材料科学 - accepted
3. [特邀文章]Hasan, M.M.**, Srinivasan, S.G., Choudhuri, D., (2023) "Transformation and twinning induced plasticity in phase separated bcc Nb-Zr alloys: 原子研究", 材料科学杂志, 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". 应用物理杂志, 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 分子动力学和无监督学习”. 物理评论材料, 6(10), p.103406.
6. Eshed, E., Choudhuri, D. and Osovski, S., (2022). “M₇C₃一个被误解的碳化物的故事”. Acta Materialia, p.117985.
7. Choudhuri, D. and Blake, L.**, (2021). “Particle curvature effects on microstructural evolution during solid-state sintering: 相场模拟的现象学见解”. 材料科学杂志, 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).“金属间化合物β的局部结构和成键环境₁ 二元Mg-Nd中析出相核”. 计算材料科学,187, p.110111.
10. Paranjape, P.**, Srinivasan, S.G. and Choudhuri, D.*, (2020). "Correlation between bonding, vacancy migration mechanisms, and creep in model binary 和三元hcp-Mg固溶体". 应用物理杂志, 128(14), p.145103. (该学生是我在UNT的博士导师)
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接口". 计算材料科学, 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 铝原位退火过程中的测量₃CoCrFeNi高熵合金". Materialia, 12, p.100784.
14. Choudhuri, D, Srinivasan, S.G. and Mishra, R.S., (2020). “Deformation of lamellar FCC-B2 nanostructures containing Kurdjumov-Sachs接口: 界面结构与塑性的关系”. 国际塑性杂志, 125, pp.191-209

从博士后研究中选择计算出版物

1. Choudhuri, D. and Srinivasan, S.G., (2019). "Density functional theory-based investigations of solute kinetics and precipitate 二元镁稀土合金的形成. 计算材料科学, 159, pp.235-256. (Invited paper in special issue – “Rising Stars in 计算材料科学”)
2. 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 用金属间化合物增强的高熵合金." Acta Materialia, 165, pp.420-430.
3. Choudhuri, D., Shukla, S., Gwalani, B., Banerjee, R. and Mishra, R.S., (2019). "Deformation induced intermediate metastable lattice structures facilitate ordered 基于fcc的高熵合金中B2的形核". 材料研究信函s, 7(1), pp.40-46.
4. Choudhuri, D., Banerjee, R. and Srinivasan, S.G., (2018). "Uniaxial deformation of face-centered-cubic (Ni)-ordered B2 (NiAl) bicrystals: atomistic 库久莫夫-萨克斯界面附近的机制." 材料科学杂志, 53(8), pp.5684-5695.
5. Choudhuri, D., Srinivasan, S.G., Gibson, M.A., Zheng, Y., Jaeger, D.L., Fraser, H.L. and Banerjee, R., (2017). "Exceptional increase in the creep life of magnesium rare-earth alloys due to localized bond stiffening." 自然通讯, 8(1), pp.1-9.
6. 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 高失配钛钒合金." Acta Materialia, 130, pp.215-228.
7. Choudhuri, D., Banerjee, R. and Srinivasan, S.G., (2017). "Interfacial structures and energetics of the strengthening precipitate phase in creep-resistant Mg-Nd-based合金." NPG科学报告, 7(1), pp.1-8.
8. Choudhuri, D., Srinivasan, S.G., Gibson, M.A. and Banerjee, R., 2017. 结合环境 在抗蠕变的Mg-RE-Zn合金中. In 镁科技2017 (pp. 471-475). Cham: Springer International Publishing.
9. 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.
10. 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." 材料科学与工程硕士, 612, pp.140-152.
11. 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." 材料科学杂志, 49, pp.6986-7003.

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 矿业技术研究所，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 (由NMT联合提供意见)

Graduate:  

1. Md. mahmudul Hasan(硕士课程)
2. Brianne Boyd(加速硕士项目)
3. Rashedul Chowhury(硕士课程)

Undergraduate:  

1. Gavin Fillip
2. Andrew Hubbard

Former students:

1. 奥黛丽·坎贝尔，硕士(在亚利桑那州立大学攻读博士学位)
2. Reilly Knox，学士(在宾夕法尼亚州立大学攻读博士学位)
3. Hunter Wilkinson, BS (3D Glass Solutions)
4. 斯凯勒·马特森理学学士(交通部)
5. 洛根·布莱克，硕士(英特尔)
6. 约瑟夫·刘(前大二研究计划资助获得者)
7. Erica Pape

1. Github: 在我的团队中很少使用内部程序(和分支)
2. A student-friendly guide to running ab initio 使用VASP进行MD模拟 ——由布莱恩·博伊德准备 
3. 计算材料科学讲座

MTLS 202 &202L材料工程

材料工程2

MTLS 3010显微组织与加工

MTLS 3027/3207D物理冶金

材料科学计算机方法概览

MTLS 5091 Thesis

MTLS 5000定向研究

MTLS 580/580D位错理论

MTLS 592研究生研讨会