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: Y. Oh, W.-S. Ko, N. Kwak, J.-i. Jang, T. Ohmura, and H.N. Han (2022), "Small-scale analysis of brittle-to-ductile transition behavior in pure tungsten", Journal of Materials Science & Technology105, 242–258. DOI: 10.1016/j.jmst.2021.07.024.
Abstract: Tungsten as a material exhibits broad and increasingly important applications; however, the characterization of its ductile-to-brittle transition (BDT) is currently limited to large-scale scenarios and destructive testing. In this study, we overcome this challenge by implementing small-scale techniques to provide a comprehensive understanding of the BDT behavior of pure tungsten. In order to predict the failure mode at various temperature ranges, the practical fracture analysis diagram has been proposed to describe the resistance to shear flow and cracking behavior with temperature. High temperature nano-indentation tests have provided the inherent mechanical responses corresponding to the maximum shear stress at various temperatures, which is required for dislocation activities in an atomic scaled activation volume. On one hand, atomistic simulations have provided the temperature dependence of brittle fracture stress, where the atomic bonds break due to intergranular or intragranular fracture. We considered four tungsten specimens having various microstructures prepared using different processing conditions of cold-rolling and post-annealing, and their BDT ranges were inferred using the obtained fracture analysis diagram with the statistical data processing. The fracture analysis diagram of each specimen obtained were compared with the direct observation of fracture responses in macroscopic mechanical tests, which conclusively indicated that the small-scale inherent mechanical properties are greatly relevant to the macroscopic BDT behavior in pure tungsten. Based on the BDT estimations by small-scale characterization, we provided further insights into the factors affecting the BDT behavior of tungsten, focusing on the contributions of different types of dislocations.
See Computed Properties Notes: These files were created by extracting the W element parameters from the 2024--Oh-Y--W-H--LAMMPS--ipr1 listing. The cutoff distance was set to 6.0 Angstrom and the cutoff truncation set to 2.0 Angstrom to match what was used in the above reference. The files are posted with approval from Won-Seok Ko. File(s):