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Unraveling Interdiffusion Effects at Material Interfaces -- Learning from Tensors of Microstructure Evolution Simulations

Periodic Reporting for period 2 - INTERDIFFUSION (Unraveling Interdiffusion Effects at Material Interfaces -- Learning from Tensors of Microstructure Evolution Simulations)

Reporting period: 2018-09-01 to 2020-02-29

Multi-materials, combining various materials with different functionalities, are increasingly desired in engineering applications. Reliable material assembly is a great challenge in the development of innovative technologies. The interdiffusion microstructures formed at material interfaces are critical for the performance of the product. However, as more and more elements are involved, their complexity increases and their variety becomes immense. Furthermore, interdiffusion microstructures evolve during processing and in use of the device. Experimental testing of the long-term evolution in assembled devices is extremely time-consuming. The current level of materials models and simulation techniques does not allow in silico (or computer aided) design of multi-component material assemblies, since the parameter space is much too large.
With this project, I aim a break-through in computational materials science, using tensor decomposition techniques emerging in data-analysis to guide efficiently high-throughput interdiffusion microstructure simulation studies. The measurable outcomes aimed at, are
1) a high-performance computing software that allows to compute the effect of a huge number of material and process parameters, sufficiently large for reliable in-silico design of multi-materials, on the interdiffusion microstructure evolution, based on a tractable number of simulations, and
2) decomposed tensor descriptions for important multi-material systems enabling reliable computation of interdiffusion microstructure characteristics using a single computer.
If successful, the outcomes of this project will allow to significantly accelerate the design of innovative multi-materials. My expertise in microstructure simulations and multi-component materials, and access to collaborations with the top experts in tensor decomposition techniques and materials characterization are crucial to reach this ambitious aim.
We have now reached outcome (1), namely 'a high-performance computing software that allows to compute the effect of a huge number of material and process parameters on the interdiffusion microstructure evolution. A paper on this novel methodology will be published soon and the software will be made publicly available.
We are no applying the novel method to study some interesting phenomena in AlCoCrFeNi alloys. Important steps were taken in the coupling of the novel methodology with elastoplastic deformation in materials and its application to void growth in Al-Ni- Cr based systems.
-Before, the effect of at most 3 alloying elements could be considered in microstructure evolution simulations. With the novel methodology, it became feasible to account for the effect of a large number of elements. This opens the possibility to develop true multi-component, HEA or so-called multi-principle-element alloy systems.
-First study of spinodel decomposition in a quaternary alloy
-New insights in precipitation, interdiffusion and phase growth in AlCrNiFe and AlCoCrNiFe systems
-New microstructure quantification techniques