An Implementation of Wang Tilings for the Representation of Metallic Glasses in Molecular Dynamics [thesis]

Roxana Barcelo Singh
This thesis presents an implementation of a mathematical model known as Wang tilings for the representation of metallic glasses in atomistic simulations, specifically Molecular Dynamics. The purpose of this work is to assess whether a Wang tiling specimen can be considered an accurate representation of a metallic glass. Being able to implement Wang tilings for the representation of amorphous structures can potentially increase the size of the systems being studied and enable researchers to
more » ... researchers to study small tile sets instead of large systems and achieve the same results. A technique for the creation of a Wang tiling specimen and a true specimen, considered to be a metallic glass, is developed in this work. Once they are created, the mechanical response to uniaxial tension deformation for both specimens is compared and analyzed macroscopic and microscopically. The macroscopic analysis consisted of comparing stress-strain curves which revealed that the Wang tiling specimen has a lower maximum strength compared to the true specimen. The microscopic analysis shed insights on the possible reasons for this difference and revealed that the Wang tiling specimen presents a higher concentration of atomic bond deficiency defects. It was also found that neither specimens presented shear band formation, but that shear was evenly distributed across the specimens. While a technique for the creation of a Wang tiling specimen was accurately iii developed, the tiled system is not a surrogate of the true specimen. The value of this research is the adaptation of Wang tilings in Materials Engineering and is a first approach for their implementation. iv
doi:10.22215/etd/2016-11517 fatcat:iniefwpqcvc53ey4fmwubdinc4