Date of Award:
Doctor of Philosophy (PhD)
Mechanical and Aerospace Engineering
This work provides the evidence to apply simulation methods that are applicable to systems with structural randomness to simulate crystalline materials at high temperatures. My work not only open the avenue to expand the simulation capability of materials but also provides insight to the physics of vibrations of atoms under different temperature and for different types of materials. I have also evaluated the reliability of Molecular Dynamics simulations at the frequency level and found that theses types of simulations, despite the previous belief, are reliable at low temperatures but up to a measurable frequency. In addition, the result of my work explains the reason for high thermal conductivity of amorphous silicon by showing computational evidence for the presence of high wavelength modes in this material and this work is the first computational work reaching reported low-frequency modes.
Behbahanian, Amir, "Characteristic of the Dynamics of Disorder in Crystalline and Amorphous Materials" (2021). All Graduate Theses and Dissertations. 8364.
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