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A Python Implementation Of The Quasi-Harmonic Approximation: Ab-Initio Study Of The Thermoelastic Properties Of Magnesium Oxide And Calcium Oxide, Adewumi Bakare
Dissertations, Theses, and Capstone Projects
When heated up, materials change volume, typically they expand, and they also change their elastic properties, typically by softening. Computational methods to calculate materials properties at finite temperature are needed to compensate for the lack of experimental data, as well as to predict materials properties at conditions difficult to be reached in experimental labs. In this research project, I designed a set of Python codes implementing a quasi-harmonic approximation (QHA) method to calculate thermodynamic functions at constant volume, equation of state, and the isothermal Bulk modulus of cubic materials. To validate the new computational tools, this implementation of QHA has …