DAMASK – The Düsseldorf Advanced Material Simulation Kit for modeling multi-physics crystal plasticity, thermal, and damage phenomena from the single crystal up to the component scale

Abstract

Crystal Plasticity (CP) modeling is a powerful and well established computational materials science tool to investigate mechanical structure–property relations in crystalline materials. It has been successfully applied to study diverse micromechanical phenomena ranging from strain hardening in single crystals to texture evolution in polycrystalline aggregates. However, when considering the increasingly complex microstructural composition of modern alloys and their exposure to—often harsh—environmental conditions, the focus in materials modeling has shifted towards incorporating more constitutive and internal variable details of the process history and environmental factors into these structure–property relations. Technologically important fields of application of enhanced CP models include phase transformations, hydrogen embrittlement, irradiation damage, fracture, and recrystallization. A number of niche tools, containing multi-physics extensions of the CP method, have been developed to address such topics. Such implementations, while being very useful from a scientific standpoint, are, however, designed for specific applications and substantial efforts are required to extend them into flexible multi-purpose tools for a general end-user community. With the Düsseldorf Advanced Material Simulation Kit (DAMASK) we, therefore, undertake the effort to provide an open, flexible, and easy to use implementation to the scientific community that is highly modular and allows the use and straightforward implementation of different types of constitutive laws and numerical solvers. The internal modular structure of DAMASK follows directly from the hierarchy inherent to the employed continuum description. The highest level handles the partitioning of the prescribed field values on a material point between its underlying microstructural constituents and the subsequent homogenization of the constitutive response of each constituent. The response of each microstructural constituent is determined, at the intermediate level, from the time integration of the underlying constitutive laws for elasticity, plasticity, damage, phase transformation, and heat generation among other coupled multi-physical processes of interest. Various constitutive laws based on evolving internal state variables can be implemented to provide this response at the lowest level. DAMASK already contains various CP-based models to describe metal plasticity as well as constitutive models to incorporate additional effects such as heat production and transfer, damage evolution, and athermal transformations. Furthermore, the implementation of additional constitutive laws and homogenization schemes, as well as the integration of a wide class of suitable boundary and initial value problem solvers, is inherently considered in its modular design.