Unraveling Materials' Behavior Using Atomistic Modeling

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Atomically chemically graded Ti-TiN interface (3-D as predicted by first-principles modeling) is thermodynamically stable over a sharp (2-D) interface

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Predicted interface nature (blue squares representing atomically chemically graded interface and red squares atomically sharp) in 300 metal/ceramic systems

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Dr. Prince Gollapalli, Postdoc
Computational Materials Lab
Dept. of Materials Science and Engineering
Technion - Israel Institute of Tehnology
email: prince.gollapalli@gmail.com

About

  Interests: First-principles atomistic modeling, Materials for renewable energy technologies, Interface chemistry, Phase stability, Defect thermodynamics, Materials informatics.

  Dr. Prince Gollapalli is a metallurgical and materials engineer by training. He received B.Tech, M.E, and Ph.D degrees in metallurgical and/or materials engineering from NIT Warangal, IISc Bangalore, and IIT Madras, respectively. His research involves the integration of first-principles atomistic modeling into materials science to obtain fundamental insights into structure-property correlation. Such insights help address challenges in rationally designing materials with anticipated properties. As a postdoctoral fellow at Technion - Israel Institute of Technology, he is designing electrolyte materials for fuel cells and understanding oxide-oxide interface for CO₂ reduction. As a visiting scholar to Purdue University during his Ph.D., he worked on integrating machine learning into first-principles calculations to accelerate the defect prediction in semiconductors.

  For his Ph.D., he provided insights into the fundamental nature of interface between metals and ceramics. The interface between a metal and a ceramic is assumed to be atomically sharp, thus two-dimensional, because exchange of atoms across the interface is not favorable. First-principles modeling helped predict a third dimension at the Ti/TiN (metal/ceramic) interface which forms by stoichiometric phases of Ti-N, within a few nm, with continually varying mechanical properties across the interface. He also studied a range of technologically and scientifically important metal/ceramic systems, where their nano-heterostructures find applications in turbine blades, biological implants, and various components of cell phones.

Experience

• Postdoc in Materials Science and Engineering, Technion - Israel Institute of Technology (March 2023-present).
  
• Visiting Scholar in School of Materials Engineering, Purdue University, US (Jul-Nov, 2022).

Education

• Ph.D. in Metallurgical and Materials Engineering, Indian Institute of Technology Madras (2017-23).
  
• M.E. in Materials Engineering, Indian Institute of Science Bangalore (2015-17).
  
• B.Tech in Metallurgical and Materials Engineering, National Institute of Technology Warangal (2010-14).

Good News

• June 13, 2023: My Ph.D. work was featured in IIT Madras Tech talk, "A 3^rd dimension at Metal/Ceramic Interface" [Link]
  

Contact

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