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Virtual Design, Virtual Processing and Virtual Testing of Metallic Materials

Periodic Reporting for period 3 - VIRMETAL (Virtual Design, Virtual Processing and Virtual Testing of Metallic Materials)

Reporting period: 2018-11-01 to 2020-04-30

The project VIRMETAL is aimed at developing multiscale modeling strategies to carry out virtual design, virtual processing and virtual testing of advanced metallic alloys for engineering applications so new materials can be designed, tested and optimized before they are actually manufactured in the laboratory. The focus of the project is on materials engineering i.e. understanding how the structure of the materials develops during processing (virtual processing), the relationship between this structure and the properties (virtual testing) and how to select materials for a given application (virtual design).

Materials innovations have been at the core of most of the major disruptive technologies, and Materials Science and Engineering can be considered as a transversal discipline which encompasses the progress in all areas of technology. Broadly speaking, the interaction between materials and technology has followed one of these patterns: either the synthesis of a material with novel properties led to a technological breakthrough (i.e. gigantic magnetoresistance), or current engineering materials were introduced and slowly improved for novel applications following a trial-and-error strategy (i.e. composites in aerospace). Both circumstances act as limiting factors of technological progress, particularly nowadays when engineering design tools have radically reduced the time necessary to optimize new products. The ability of design new materials or optimise actual ones for engineering applications in silico will reduce dramatically the time necessary to introduce new materials in the market and will also introduce materials into the design optimisation process of new components. Both scenarios will reduce dramatically the time necessary to reach the market for many disruptive technologies.
The goal of the VIRMETAL project is to demonstrate a multiscale modelling strategy to carry out virtual processing and virtual testing of metallic alloys. The research activities included the validation of the multiscale modelling strategies at different length scales and are mainly focussed in two alloys (Al-based and Mg-based), although other metallic systems can also be considered if appropriate.
The project started with a detailed analysis of the advantages and limitations of the two alloys systems proposed to demonstrate the validity of the multiscale modelling approach (Al-Si-Mg and Mg-Al-Zn). After a critical analysis, it was decided to change the system Al-Si-Mg for Al-Cu-Mg because the strengthening mechanisms in the later can be easily modified and tuned by means of thermal treatments. Thus, the model validation could be easily extended to situations in which different strengthening mechanisms (strain, solution and/or precipitation hardening) are dominant.

The initial effort of the project was devoted to select and hire the pre-doctoral and post-doctoral researchers that are going to work on the different tasks and to the installation of the experimental/computational facilities.

The research activities are divided into the following tasks:

Task 1. Bridging atomistic-micro scales
Task 2. Bridging microscale-macroscale
Task 3. Multiscale modeling of plastic deformation and fracture
Task 4. Computational thermodynamics and kinetics
Task 5. Multiscale modeling of casting and solidification
Task 6. Experimental validation

and all of them are currently under development.

Several main results of the project have been achieved in different tasks. They can be divided in two main areas, one related to virtual processing (simulation of microstructural development during processing) and another related to virtual testing (link between microstructure and mechanical properties). In the first one, it is worth mentioning the development of thermo-kinetic databases for binary and ternary alloys and the implementation of multiscale phase-field modelling strategies to simulate the microstructural development during thermo-mechanical deformation. In the latter, phase-field simulation of homogeneous and heterogeneous precipitation in Al-Cu from information obtained only from ab initio and atomistic simulations has been achieved. In the area of virtual testing, different mechanical characterisation techniques have been developed to determine the properties of the materials at different length scales. In addition, all the modelling tools (ab initio, molecular dynamics, phase field, dislocation dynamics, finite elements, computational thermodynamics and kinetics, etc.) have been chosen/developed and current efforts are focussed in passing information between simulations at different length scales following the multiscale modelling strategy envisaged in the project (see figure below). Finally, Al and Mg alloys have been manufactured and heat treated to carry out the corresponding model validation.
The value of multiscale materials modeling has been recognised by industry and academia because of the demonstrated value of robust, accurate, predictive simulations of materials behavior to reduce the time and cost for developing new, advanced materials and optimise manufacturing processes. However, widespread industrial application of these strategies has been limited by a number of factors of different nature. The most basic and important one, from the fundamental viewpoint, is the demonstration of a seamless strategy to go from atoms to components. This is particularly critical in structural metals, in which the engineering properties (strength, stiffness, toughness) are very often controlled by phenomena and features that encompass more than nine orders of magnitude in time and length scales. This demonstration in two engineering alloys of practical interest (Al and Mg systems) is the main objective of this investigation and the expected progress beyond the state-of-the-art. Moreover, identification of critical challenges in this multiscale strategy will also be important to develop new methodologies that can overcome these limitations.

If the project is successfull, it will open the way to apply the multiscale modelling strategies to design new metallic alloys for structural applications in leading European industries from aerospace, automotive, rail transport, energy generation and engineering sectors. Moreover, further research will lead to the continuous expansion of both the number and the capability of multiscale simulation tools and will accelerate the path for the discovery of new structural materials and optimise the properties of those currently used.
Multiscale modelling strategy for virtual processing and virtual testing of the project VIRMETAL