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Accurate Evaluation Of The Direction-Dependent Mechanical Properties Of Ideal Single Crystals: A Comparative Ab Initio Study, Jaylan Ali Elhalawani

Theses and Dissertations

The mechanical properties of a single crystal or a grain in a polycrystalline material are highly dependent on the direction of the applied load. Key properties of interest are the Young’s modulus and the Poisson ratio in the small strain limit, and the ideal tensile strength in the large strain regime. Prior atomistic computations of these properties interchangeably used two approaches. In one approach the stress-strain response is explicitly calculated via a numerical tensile test experiment. In the second approach the second order single crystal elastic constants are computed via small deformations and then used in analytical equations to derive …