Malavikha Rajivmoorthy

Doctoral Candidate
Department of Metallurgical and Materials Engineering


As a doctoral candidate in metallurgical and materials engineering in Mines, I work with the Molecular Theory Group and the Advanced Steel Processing and Products Research Center. Pursuing computational materials science research, my work primarily focuses on grain boundaries in iron. I employ quantum mechanical techniques to understand how grain boundary structure relates to observable properties to explain material behavior, more specifically, effects arising from solute segregation in steel. For validating my models, I also perform experimental characterization.

My research interests include:

  • Computational materials science
  • Electronic structure of materials
  • Grain boundary structure-property relationships in metals
  • Experimental characterization
    • Optical microscopy
    • Electron microscopy (SEM, TEM)
    • Electron backscatter diffraction
    • Atom probe tomography


  • B. Tech in Chemical Engineering, Anna University
    • Anna University Rank 3
Continual Development Trainings

Summer School for Integrated Computational Materials Education (ICMEd) – June 2018

Department of Materials Science and Engineering, University of Michigan, Ann Arbor, MI

Description: A course on computational materials science and engineering techniques with the aim of integrating these tools into undergraduate curricula.

Awards and Achievements


  • Outstanding Teaching Assistant Award: Department of Chemistry (March 2019)

  • Anna University Rank Holder, B. Tech Chemical Engineering Batch of 2016 (May 2016)

  • Continuous recipient of gold and silver medals for excellence in academic performance


  • Merit Scholarship Award, SSN College of Engineering (2013-2014)

  • Scholarship for Higher Education, Department of Science and Technology, Govt. of India (2012)


“Observing the 3D chemical bond and its energy distribution in a projected space”, T. Wilson, M. Rajivmoorthy, J. Goss, S. Riddle, and M. Eberhart, ChemPhysChem (2019). 

“Cover Feature: Observing the 3D Chemical Bond and its Energy Distribution in a Projected Space”, T. Wilson, M. Rajivmoorthy, J. Goss, S. Riddle, and M. E. Eberhart, (ChemPhysChem 24/2019). ChemPhysChem, 20(24), 3270-3270.

“Detecting the 3D chemical bond from its 2D image in a projected space”, T. Wilson, M. Rajivmoorthy, J. Goss, S. Riddle, and M. Eberhart, arXiv preprint arXiv:1907.07720.

Picture: Vicknesh Balabaskaran 


Hill Hall 208
1500 Illinois Street
Colorado School of Mines
Golden, CO 80401

Curriculum Vitae