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Trinkle, Dallas R. Trinkle, Dallas R. Johnson, Harley T. Schleife, André Zuo, Jian-Min Tan, Anne Marie Zhao Hui 2018-09-27T16:28:03Z 2018-09-27T16:28:03Z 2020-09-28T09:15:13Z 2018-05-25 2018-08 Dislocations are fundamental crystallographic defects that play key roles in determining material properties. The first step to understanding dislocations and being able to model them accurately is knowing their geometry. While the far-field geometry of a dislocation can be well described by anisotropic continuum elasticity theory, the elastic solution diverges close to the dislocation core. Methods such as density functional theory (DFT) are needed to accurately determine the geometry in the dislocation core; however, the long-range strain field of a dislocation is incompatible with periodic boundary conditions, making it challenging to perform DFT calculations of isolated dislocations. The flexible boundary condition (FBC) approach captures the correct long-range response of the dislocation by coupling the dislocation core to an infinite harmonic bulk through the lattice Green function (LGF). To improve the accuracy and efficiency of the FBC approach, we develop a numerical method to compute the LGF specifically for a dislocation geometry by directly accounting for its topology. This is in contrast to previous methods, where the LGF was computed for the perfect bulk as an approximation for the dislocation. The dislocation LGF computed using our method describes the response around the dislocation more accurately than the perfect bulk LGF, and relaxes dislocation core geometries efficiently when used within the FBC approach. We apply this method to compute the LGF for screw, edge, and mixed dislocations in metals, intermetallics, and semiconductors, and use them within the FBC approach coupled with DFT to accurately determine the equilibrium dislocation core structures. First, we compute the core structures of five different dislocations in BCC iron -- $a_0/2[111]$ screw, $a_0/2[111](1\bar{1}0)$ $71^{\circ}$ mixed, $a_0[100](010)$ edge, $a_0[100](011)$ edge, and $a_0/2[\bar{1}\bar{1}1](\bar{1}10)$ edge dislocations, and find a dependence of the local magnetic moment on the local strain. Next, we compute the relaxed core structures of the $\frac{a_0}{2}[1\bar{1}0]$ Ni screw dislocation and the $a_0[1\bar{1}0]$ \NiAl\ superdislocation, demonstrating the first fully atomistic DFT calculation of an extended dislocation core structure in an intermetallic. Finally, we compute single-period, double-period, and quadruple-period dislocation core reconstructions of the 60$^{\circ}$ Cd-core dislocation in CdTe. Through this work, we demonstrate the generality and versatility of our method to compute LGF and relax dislocation core structures in a wide range of technologically important material systems. Submission published under a 24 month embargo labeled 'U of I Access', the embargo will last until 2020-08-01 The student, Anne Marie Tan, accepted the attached license on 2018-05-25 at 14:03. The student, Anne Marie Tan, submitted this Dissertation for approval on 2018-05-25 at 14:11. This Dissertation was approved for publication on 2018-05-25 at 15:57. DSpace SAF Submission Ingestion Package generated from Vireo submission #12595 on 2018-09-27 at 11:15:49 Made available in DSpace on 2018-09-27T16:28:03Z (GMT). No. of bitstreams: 2 TAN-DISSERTATION-2018.pdf: 14728666 bytes, checksum: 9db8bdc0f6deb7c0a4d8d6462c5a651b (MD5) LICENSE.txt: 4211 bytes, checksum: 105c1e627cfc26dffefde13d6ee5ed8b (MD5) Previous issue date: 2018-05-25 Embargo set by: Seth Robbins for item 107743 Lift date: 2020-09-27T16:28:07Z Reason: Author requested U of Illinois access only (OA after 2yrs) in Vireo ETD system Embargo set by: Seth Robbins for item 107743 Lift date: 2020-09-27T16:30:34Z Reason: Author requested U of Illinois access only (OA after 2yrs) in Vireo ETD system Embargo set by: Seth Robbins for item 107743 Lift date: 2020-09-27T16:31:43Z Reason: Author requested U of Illinois access only (OA after 2yrs) in Vireo ETD system Embargo set by: Seth Robbins for item 107743 Lift date: 2020-09-27T16:34:29Z Reason: Author requested U of Illinois access only (OA after 2yrs) in Vireo ETD system U of I Only Restriction Lifted for Item 107743 on 2020-09-28T09:15:13Z. application/pdf http://hdl.handle.net/2142/101646 en Copyright 2018 Anne Marie Zhao Hui Tan dislocation lattice Green function computation simulation density functional theory multiscale modeling Computation and application of the lattice Green function to dislocations in metals, intermetallics, and semiconductors text text Materials Science & Engineerng Materials Science & Engr University of Illinois at Urbana-Champaign Dissertation Ph.D.