Deep Choudhuri

Deep Choudhuri, PhD

Associate Professor

Materials and Metallurgical Engineering

 

Research Areas

  • Non-classical nucleation; Crystallization; Phase transition/trasformations; Dislocation plasticity
  • Metallic alloys; Metal-organic frameworks (MOFs); Hybrid inorganic-organic materials
  • 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’s 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,  New Mexico Institute of Mining and Technology, Socorro, NM, 2024-present

Assistant Professor, Department of Materials and Metallurgical Engineering,  New Mexico 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−centered-polyhedrons→L12−Al3Sc→liquid−Al/L12−Al3Sc-interfacial-ordering→fcc−Al; and (ii) Sc−centered-polyhedrons→hcp−Al→bcc−Al→fcc−Al. These pathways open doors for engineering alloy solidification - starting from the liquid state.(Physical Review Materials, 6(10), p.103406)

poly
(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  (single bondSisingle bondOH) groups. Using ab initio MD we found that that Al atoms modified the silanol groups to form, two energetically favorable coordinate complexes: monodentate single bondSisingle bondOsingle bondAl and bidentate single bond(Sisingle bondO)2single bondAl.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)

POSS

 

Funding agencies

  1. NSF CAREER: Condensed Matter and Materials Theory
  2. American Chemical Society: Petroleum Research Fund
  3. Laboratory Directed Research and Development: Sandia National Laboratory
  4. Army Research Laboratory

Courses Taught