Calculation update! New properties have been added to the website for dislocation monopole core structures, dynamic relaxes of both crystal and liquid phases, and melting temperatures! Currently, the results for these properties predominately focus on EAM-style potentials, but the results will be updated for other potentials as the associated calculations finish. Feel free to give us feedback on the new properties so we can improve their representations as needed.
Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
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 Today43, 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.