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Item Open Access Strong impact of spin fluctuations on the antiphase boundaries of weak itinerant ferromagnetic Ni3Al(2023) Xu, Xiang; Zhang, Xi; Ruban, Andrei; Schmauder, Siegfried; Grabowski, BlazejAntiphase boundaries (APBs) are crucial to understand the anomalous temperature dependence of the yield stress of Ni3Al. However, the required, accurate prediction of temperature-dependent APB energies has been missing. In particular, the impact of magnetism at elevated temperatures has been mostly neglected, based on the argument that Ni3Al is a weak ferromagnet. Here, we show that this is an inappropriate assumption and that - in addition to anharmonic and electronic excitations - thermally-induced magnetic spin fluctuations strongly affect the APB energies, especially for the (100)APB with an increase of nearly up to 40% over the nonmagnetic data. We utilize an ab initio framework that incorporates explicit lattice vibrations, electronic excitations, and the impact of magnetic excitations up to the melting temperature. Our results prompt to take full account of thermally-induced spin fluctuations even for weak itinerant ferromagnetic materials. Consequences for large-scale modeling in Ni-based superalloys, e.g., of dislocations or the elastic-plastic behavior, can be expected.Item Open Access Assessing fatigue life cycles of material X10CrMoVNb9-1 through a combination of experimental and finite element analysis(2023) Rahim, Mohammad Ridzwan Bin Abd; Schmauder, Siegfried; Manurung, Yupiter H. P.; Binkele, Peter; Dusza, Ján; Csanádi, Tamás; Ahmad, Meor Iqram Meor; Mat, Muhd Faiz; Dogahe, Kiarash JamaliThis paper uses a two-scale material modeling approach to investigate fatigue crack initiation and propagation of the material X10CrMoVNb9-1 (P91) under cyclic loading at room temperature. The Voronoi tessellation method was implemented to generate an artificial microstructure model at the microstructure level, and then, the finite element (FE) method was applied to identify different stress distributions. The stress distributions for multiple artificial microstructures was analyzed by using the physically based Tanaka-Mura model to estimate the number of cycles for crack initiation. Considering the prediction of macro-scale and long-term crack formation, the Paris law was utilized in this research. Experimental work on fatigue life with this material was performed, and good agreement was found with the results obtained in FE modeling. The number of cycles for fatigue crack propagation attains up to a maximum of 40% of the final fatigue lifetime with a typical value of 15% in many cases. This physically based two-scale technique significantly advances fatigue research, particularly in power plants, and paves the way for rapid and low-cost virtual material analysis and fatigue resistance analysis in the context of environmental fatigue applications.