Skip to Main Content

Apply Now to the University of Wyoming apply now

Materials Computation & Data Science (MCDC) Group


MCDS group logo









Molecular Dynamics Simulations | Density Functional Theory | Data Science













machine learning logo


Learn more

high entropy alloys logo


Learn more

functional oxides logo


Learn more

2-d materials logo


Learn more


 NSF logo   NASA logo     CAES logo   DOE logo UWYO logo    


Recent news

Spring 2021

Emily Gipson joins MCDC group in April 2021.

Recent work on predicting point defect energies in high entropy alloys using machine learning. {link}

Recent review article highlighting the coupling between interfacial strain and oxygen vacancies in complex oxides is published in JAP. {link}

The ordering of vacancies in fucntional oxides thin films can be broken by interfacial strain. See our work in Journal of Applied Physics. {link}


Summer 2020

Gaurav Arora’s paper on “Machine learning enabled prediction of stacing fault energies in concentrated alloys” is published in Metals. {link}

DP Aidhy receives a DOE-BES grant to work on stacking fault energies in high entropy alloys {link} 

Anus Manzoor’s paper on “Predicting vibrational entropy of fcc solids uniquely from bond chemistry using machine learning” is published in Materialia. {link

DP Aidhy receives CAES Summer Visiting Faculty Program funding from Idaho National Lab. {link


Spring 2020 

MCDC group gives three presentations TMS, San Diego.

Teaching during Covid!!

 teaching during covid

December 2018
Congratulations Arron Harms for defending masters thesis 

November 2018
Anus Manzoor gave an oral presentation at Fall MRS meeting in Boston

October 2018
Gaurav Arora visits SCK Belgium for a two-month internship. 

May 2018
Dr. Aidhy represented Materials Research Society at Capitol Hill and informed congressmen on the importance of sustained funding in science and technology

Dr. Aidhy met with Wyoming lawmakers to discuss the importance of funding for science research in the U.S.

​March 2018
Dr. Aidhy gave an invited presentation at TMS Phoenix, on point defect energetics at oxide heterointerfaces

poster presentions with students standing in front
Poster presentations at MSE 2018 Symposium at UW

February 2018
Debajit's article is published in Computational Materials Science as Editor's Choice article.

November 2017
Congratulations Gaurav and Tim on defending masters thesis

July 2017
Debajit's paper on "Cr-induced fast vacancy cluster formation and high Ni diffusion in concentrated Ni-Fe-Cr alloys" us published in Journal of Alloys and Compounds.

Dr. Aidhy attends EFRC-Hub-CMS PI meeting in DC

​April 2017
Dr. Aidhy organizes a Nuclear symposium at Spring MRS 2017 in Phoenix.

January 2017
Gaurav Arora's paper entitled "Segregation and Binding Energetics at Grain Boundaries in Fluorite Oxides" is published in Journal of Materials Chemistry A.

October 2016
Anus Manzoor joins the group
Brandon Butt joins the group

September 2016
Dr. Aidhy joins the Editorial Board of Nature Scientific Reports

June 2016
Dr. Debajit Chakraborty joins the group Tim McMaster joins the group

May 2016
Oxygen Diffusion in ThO2-CeO2 and ThO2-UO2 solid solutions from atomistic calculations published in PCCP.

April 2016
Group becomes partner of DOE EFRC EDDE Center at ORNL

February 2016
Gaurav Arora joins the group

December 2015
Formation and growth of stacking fault tetrahedra in Ni via vacancy aggregation mechanism published in Scripta Materialia.

November 2015
ORNL Postdoc Award at 2015 Achievement Awards Night. ​Review article entitled "Microstructure Design For Fast Oxygen Conduction" published in Journal of Materials Research for a Special Issue of Early Career Scholars in Materials Science.

Fast oxygen conductivity in ring structure of ion-radiated Pyrochlore published in Nature Scientific Reports

August 2015

Radiation damage in High Entropy Alloys paper accepted in Acta Materialia.

1000 E. University Ave. Laramie, WY 82071
UW Operators (307) 766-1121 | Contact Us | Download Adobe Reader

Accreditation | Virtual Tour | Emergency Preparedness | Employment at UW | Privacy Policy | Harassment & Discrimination | Accessibility Accessibility information icon