Electronic Theses and Dissertations

Date of Award


Document Type


Degree Name

M.S. in Engineering Science


Mechanical Engineering

First Advisor

Amrita Mishra

Second Advisor

Tejas Pandya

Third Advisor

Joseph R. Gladden

Relational Format



Quantum mechanical calculations paired with exponential growth in computer processing speed has created a paradigm shift in materials discovery. Simulations can be carried out to accurately predict structure-composition-property relationships of novel systems. This work focuses on calculating elastic properties of high entropy alloys, a new class of alloys that are built from 4+ elements in equi-atomic proportion. These alloys often exhibit simple microstructures and each constituent element contributes its properties to the overall bulk properties of the amalgamated material. This "cocktail" effect has led to the discovery of many alloys which could drive technical advances in the future. Elastic properties of a solid are important because they relate to various fundamental solid-state properties and are thermodynamically linked to the specific heat, thermal expansion, Debye temperature, and melting point. The refractory based system, Monbtaw, studied in this research, was found to have a young's modulus of approximately 300 GPA. The elastic modulus decreased with addition of titanium over 11- 33 atomic percent. The elastic modulus however, was unchanged when adding vanadium at 11%, but saw a decrease in the range of 20% to 25%. The calculations also helped in predicting alloy compositions in which a single-phase solid solution exists, which is vital for capturing the cocktail effect of these alloys.


Emphasis: Mechanical Engineering



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