Deep Choudhuri

Assistant Professor

Materials and Metallurgical Engineering

deep.choudhuri@jdloehr.net
575-835-5465
116 Jones Hall

Research Areas

Non-classical nucleation; Crystallization; Phase trasformations; Dislocation plasticity
Metallic alloys; Hybrid inorganic-organic materials
Classical Molecular Dynamics and Monte Carlo simulations; Density functional theory & Ab initio Molecular Dynamics; Phase-field modelling; Machine learning

Education

Ph.D. Materials Science and Engineering, Michigan State University, 2009

Bachelor’s in Technology (B Tech) in Materials Science and Engineering, Indian Institute of Technology (IIT), Kharagpur, 2002

Computational Microstructure Physics Group

O我们的任务是通过计算发现原子尺度的现象，这将有助于有针对性应用的工程材料. For this pupose, we employ concepts 在材料科学，凝聚态物理，化学的交叉点 & Micro-mechanics.

Current Projects

目前，我们专注于理解: (A) 凝固过程中的非经典成核途径; (B) 无机-有机杂化材料(如硅基)的化学反应性和性能 polyhedral oligomeric silsesquioxnes and metal-organic frameworks; and, (C) 高温合金中的缺陷排列. Our recent findings are as follows:

(A) By coupling ab initio Molecular Dynamics and unsupervised learning algorithms发现了二元凝固过程中的两种转变途径 Al-Sc allloys: (i) $Sc - c e n t e r e d- p o l y h e d r o n s \toL12- {Al}_{3} Sc \to l i q u i d - A l /L12-Al3Sc - i n t e r f a c i a l- o r d e r i n g \to f c c - Al$ ; and (ii) $Sc - c e n t e r e d- p o l y h e d r o n s \to h c p - Al \to b c c - Al \to f c c - Al$ . 这些途径为工程合金凝固打开了大门 liquid state.(Physical Review Materials, 6(10), p.103406)

poly
(B) 三硅醇多面体低聚硅氧烷(POSS)是一类无机-有机化合物包括无机开笼二氧化硅结构、有机附着物、 and silanol ( single bond SiOH) groups. 近年来，三硅醇POSS被添加到铝基合金中，并被发现对铝基合金具有促进作用大幅细化显微组织，提高机械强度和抗疲劳性能 life compared to conventional compositions. 为了更好地理解两者之间的相互作用 liquid-Al atoms and POSS, we have used ab initio molecular dynamics simulations at 1500 K. 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 single bond SiOAl and bidentate (SiO)₂Al. 这种配合物是由Al原子吸引电子向自己靠近而形成的 from the POSS molecule. 这种键合机制使得三烷醇POSS得以组织相邻的Al原子形成可能作为成核的几何图案在液态铝中的位置，并促进微观结构的细化. (Computational Materials Science, 139, p.112985)

POSS

(C) 几种高温体心立方(bcc)结构材料如Nb-， Zr基和ti基合金发生相分离，这是一个二级相变; 由此，主晶格分解成具有不同组成的不同BCC域. Using hybrid Monte Carlo/Molecular Dynamics 模拟，我们研究了bcc形成Nb -的高应变速率响应xZr (x = 0, 25, 50 at.%) alloys at 1000 K. 我们的研究表明，bcc合金的软化可以由耦合的结果机制涉及局部溶质偏析，位移相变和发生在多个滑动面上的孪生. (Journal of Materials Science, p.1-20)

dislocation

Representative publications

**本科生合著者，**研究生合著者， ” corresponding author

Choudhuri, D., Rinehart. A.J., (2024),"体积受限α-石英中水与点缺陷的相互作用 ab initio molecular dynamics study at 300K", Journal of Applied Physics - accepted
Choudhuri, D., Lee, A., (2024),"孤立多面体寡聚物相互作用的从头算分子动力学研究 silsesquioxane trisilanols and aluminum", Computational Materials Science - accepted
[Invited Article] Hasan, M.M.**, Srinivasan, S.G., Choudhuri, D., (2023) "相分离bcc Nb-Zr合金的相变和孪晶塑性 An atomistic study", Journal of Materials Science, 59, p.4728–4747
Wilkinson, H.*, Boyd, B.*, O’Connell, J.M.**, Knox, R., Rinehart, A.J., Majumdar, B.S. and Choudhuri, D., (2023). "金属间化合物al3sc /液相异质外延相形成的控制因素 interfaces". Journal of Applied Physics, 133(12), p.124902.
Choudhuri, D., Majumdar, B.S. and Wilkinson, H*., (2022). “从头计算Al-Sc在液体中有序介导转化的研究分子动力学和无监督学习”. Physical Review Materials, 6(10), p.103406.
Eshed, E., Choudhuri, D. and Osovski, S., (2022). “M₇C₃: The story of a misunderstood carbide”. Acta Materialia, p.117985.
Choudhuri, D. and Blake, L.**, (2021). “固体烧结过程中颗粒曲率对微观组织演化的影响相场模拟的现象学见解”. Journal of Materials Science, 56(12), pp.7474-7493. (这篇文章入围了著名的罗伯特沃尔夫冈卡恩奖.)
Choudhuri, D., Matteson, S*. and Knox, R*., (2021). “Ni-Cr液体中耦合体中心立方结构和闭包结构的成核 alloys”. Scripta Materialia, 199, p.113857.
Choudhuri, D., (2021).“金属间化合物β的局部结构和成键环境₁ precipitate phase nucleus in binary Mg-Nd”. Computational Materials Science,187, p.110111.
Paranjape, P.**, Srinivasan, S.G. and Choudhuri, D.*, (2020). "C二元模型中键合、空位迁移机制和蠕变之间的关系 and ternary hcp-Mg solid solutions". Journal of Applied Physics, 128(14), p.145103. (Student was my PhD advisee from UNT)
Choudhuri, D. and Majumdar, B.S., (2020). "稀fcc基二元体系结晶和玻璃化过程中的结构变化 alloys". Materialia, 12, p.100816.
Choudhuri, D. and CampBell, A.**, (2020). "界面主导的两相fcc/B2纳米结构的变形机制:Nishiyama-Wasserman vs. Kurdjumov-Sachs interfaces". Computational Materials Science, 177, p.109577.
Reynolds, C.R., Herl, Z., Ley, N.A., Choudhuri, D., Lloyd, J.T. and Young, M.L., (2020). "比较CALPHAD预测与高能同步辐射x射线衍射 measurements during in situ annealing of Al₃CoCrFeNi high entropy alloy". Materialia, 12, p.100784.
Choudhuri, D, Srinivasan, S.G. and Mishra, R.S., (2020). “含Kurdjumov-Sachs界面层状FCC-B2纳米结构的变形界面结构与塑性的关系”. International Journal of Plasticity, 125, pp.191-209

Theses and disserations

A. 双相Ni/Al双晶的强度和力学响应:比较 Kurdjumov-Sachs和Nishiyama Wasserman界面之间的关系”，硕士论文，新墨西哥 Institute of Mining and Technology, 2021
P. Paranjape，“局部键对扩散影响的第一性原理研究” “合金中的机制”，博士论文，北德克萨斯大学，2021 (Co-advised from NMT)

Students

Graduate:

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

Undergraduate:

Gavin Fillip
Andrew Hubbard

Former students:

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

Resources

Github: 在我的团队中很少使用内部程序(和分支)
A student-friendly guide to running ab initio MD simulations using VASP - prepared by Brianne Boyd
计算材料科学讲座

Courses Taught

Undergraduate

MTLS 202 &202L Materials Engineering 1

MTLS 235 Materials Engineering 2

MTLS 3010 Microstructure and processing

MTLS 3027/3207D Physical Metallurgy

材料科学计算机方法概览

Graduate

MTLS 5091 Thesis

MTLS 5000 Directed Study

MTLS 580/580D Dislocation theory

MTLS 592 Graduate Seminar