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Citation: G. Plummer, H. Rathod, A. Srivastava, M. Radovic, T. Ouisse, M. Yildizhan, P.O. Persson, K. Lambrinou, M.W. Barsoum, and G.J. Tucker (2021), "On the origin of kinking in layered crystalline solids", Materials Today, 43, 45-52. DOI: 10.1016/j.mattod.2020.11.014.
Abstract: Kinking is a deformation mechanism ubiquitous to layered systems, ranging from the nanometer scale in layered crystalline solids, to the kilometer scale in geological formations. Herein, we demonstrate its origins in the former through multiscale experiments and atomistic simulations. When compressively loaded parallel to their basal planes, layered crystalline solids first buckle elastically, then nucleate atomic-scale, highly stressed ripplocation boundaries – a process driven by redistributing strain from energetically expensive in-plane bonds to cheaper out-of-plane bonds. The consequences are far reaching as the unique mechanical properties of layered crystalline solids are highly dependent upon their ability to deform by kinking. Moreover, the compressive strength of numerous natural and engineered layered systems depends upon the ease of kinking or lack there of.

Notes: This potential was designed for studies of MAX phase deformation, with particular attention paid to replicating the characteristics of basal slip. It successfully captures MAX phase plastic anisotropy, predicting deformation by both basal slip and kinking depending on orientation. Note that this is the second iteration of the 2019--Plummer-G-Tucker-G-J--Ti-Al-C potential, developed over both publications. This iteration is more suitable for deformation studies rather than irradiation tolerance.

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Notes: This file was provided by Gabriel Plummer on March 2, 2022 and posted with his permission.
Citation: G. Plummer, and G.J. Tucker (2019), "Bond-order potentials for the Ti3AlC2 and Ti3SiC2 MAX phases", Physical Review B, 100(21), 214114. DOI: 10.1103/physrevb.100.214114.
Abstract: Bond-order potentials have been developed for the Ti3AlC2 and Ti3SiC2 MAX phases within the Tersoff formalism. Parameters were determined by independently considering each interatomic interaction present in the system and fitting them to the relevant structural, elastic, and defect properties for a number of unary, binary, and ternary structures. A number of material properties, including those not used in the fitting procedure, are reproduced with a high degree of accuracy when compared to experiment and ab initio calculations. Additionally, well-documented MAX phase behaviors such as plastic anisotropy and kinking nonlinear elasticity are demonstrated to be captured by the potentials. As a first highly accurate atomistic model for MAX phases, these potentials provide the opportunity to study some of the fundamental mechanisms behind unique MAX phase properties. Additionally, the fitting procedure employed is highly transferable and should be applicable to numerous other MAX phases.

Notes: This potential was designed for the study of MAX phases. In comparison to 2021--Plummer-G-Rathod-H-Srivastava-A-et-al--Ti-Al-C, this parameterization of Ti3AlC2 is more suitable for studies of irradiation tolerance rather than deformation.

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Notes: This file was taken from the supplementary material of the associated paper and posted with Gabriel Plummer's permission.
Date Created: October 5, 2010 | Last updated: June 09, 2022