A flexible and efficient output file format for grain scale multiphysics simulations
M. Diehl, P. Eisenlohr, C. Zhang, J. Nastola, P. Shanthraj, F. Roters,
Volume: 84.
DOI: 10.1007/s40192-017-0084-5
Published: 2017
Abstract
Modern high-performing structural materials gain their excellent
properties from the complex interactions of various constituent phases,
grains, and subgrain structures that are present in their microstructure.
To further understand and improve their properties, simulations need
to take into account multiple aspects in addition to the composite
nature. Crystal plasticity simulations incorporating additional physical
effects such as heat generation and distribution, damage evolution,
phase transformation, or changes in chemical composition enable the
compilation of comprehensive structure–property relationships of
such advanced materials under combined thermo-chemo-mechanical loading
conditions. Capturing the corresponding thermo-chemo-mechanical response
at the microstructure scale usually demands specifically adopted
constitutive descriptions per phase. Furthermore, to bridge from
the essential microstructure scale to the component scale, which
is often of ultimate interest, a sophisticated (computational) homogenization
scheme needs to be employed. A modular simulation toolbox that allows
the problem-dependent use of various constitutive models and/or homogenization
schemes in one concurrent simulation requires a flexible and adjustable
file format to store the resulting heterogeneous data. Besides dealing
with heterogeneous data, a file format suited for microstructure
simulations needs to be able to deal with large (and growing) amounts
of data as (i) the spatial resolution of routine simulations is ever
increasing and (ii) more and more quantities are taken into account
to characterize a material. To cope with such demands, a flexible
and adjustable data layout based on HDF5 is proposed. The key feature
of this data structure is the decoupling of spatial position and
data, such that spatially variable information can be efficiently
accommodated. For position-dependent operations, e.g., spatially
resolved visualization, the spatial link is restored through explicit
mappings between simulation results and their spatial position.