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Thermodynamic data are needed for all kinds of simulations of materials processes. Thermodynamics determines the set of stable phases and also provides chemical potentials, compositions and driving forces for nucleation of new phases and phase transformations. Software to simulate materials properties needs accurate and consistent thermodynamic data to predict metastable states that occur during phase transformations. Due to long calculation times thermodynamic data are frequently pre-calculated into “lookup tables” to speed up calculations. This creates additional uncertainties as data must be interpolated or extrapolated and conditions may differ from those assumed for creating the lookup table. Speed and accuracy requires that thermodynamic software is fully parallelized and the Open-Calphad (OC) software is the first thermodynamic software supporting this feature. This paper gives a brief introduction to computational thermodynamics and introduces the basic features of the OC software and presents four different application examples to demonstrate its versatility.

Soft tissues other than muscles are supposed to be of mechanical importance, yet they are rarely integrated into finite element models. Here, we investigate the functional role of the ischiopubic membrane for the loading of the pubis of the domestic fowl using 2D finite element analysis. For this purpose, a specimen of the domestic fowl was dissected and soft tissues attaching to the pubis were studied in great detail. Muscles were removed and measurements taken. For the 2D finite element model, the outline was taken from the dissected specimen. Two 2D finite element models were generated: one without and one with ischiopubic membrane. The same muscular loading based on own measurements and electromyographic data was applied to both models. The model without ischiopubic membrane shows anteroventral bending deformation of the scapus pubis, resulting in high compressive and tensile principal stresses at the level of ultimate bone stress values. The model with ischiopubic membrane shows low compressive principal stresses in the pubis consistent with the levels of steady state remodelling of bone. Based on these results, the ischiopubic membrane of the domestic fowl potentially establishes a physiological loading of the pubis and therefore might be of great mechanical significance for the loading of the bone.

Martensitic steels form a material class with a versatile range of properties that can be selected by varying the processing chain. In order to study and design the desired processing with the minimal experimental effort, modeling tools are required. In this work, a full processing cycle from quenching over tempering to mechanical testing is simulated with a single modeling framework that combines the features of the phase-field method and a coupled chemo-mechanical approach. In order to perform the mechanical testing, the mechanical part is extended to the large deformations case and coupled to crystal plasticity and a linear damage model. The quenching process is governed by the austenite-martensite transformation. In the tempering step, carbon segregation to the grain boundaries and the resulting cementite formation occur. During mechanical testing, the obtained material sample undergoes a large deformation that leads to local failure. The initial formation of the damage zones is observed to happen next to the carbides, while the final damage morphology follows the martensite microstructure. This multi-scale approach can be applied to design optimal microstructures dependent on processing and materials composition.

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