M13-M28 Progress

Project progress, September 2017- August 2018 (M13-M24)

WP3: Development of a new thermodynamic materials by design approach for designing new stable multicomponent nc metal alloys

The main goal of WP3 was to create a predictive tool for exploring and designing new binary and multinary nanocrystalline (nc) metallic alloys with enhanced thermal stability.

WP3 focused on a reliable theoretical methodology based on a multidisciplinary approach integrating statistical thermodynamics, Calphad-based methods, and multiscale modelling-derived data. In particular, ICARUS developed a thermodynamic approach integrating classical and statistical thermodynamics in order to predict the relative stability of non-dilute metal alloys, adding grain boundary energy to the thermodynamic quantities governing mixing in solid solutions.

During the project’s first phase, two interesting and complementary theoretical approaches to the thermodynamic modeling of nanocrystalline alloys were developed. First one is based on statistical thermodynamics concepts. The derived model equations are able to evaluate the Gibbs free energy of multi-component nc-solid solutions exhibiting segregation at GBs (grain boundaries). According to this approach, GB are described as disordered thermodynamic phase with finite volume. Second approach, namely Nano-Calphad Model, extended the validity of Calphad approach to nanophases, coherent interfaces and grain boundaries.

In this second year of the project’s lifetime, these theoretical approaches were unified in a comprehensive mathematical framework and integrated in a unique single code thus allowing the creation of a High-Throughput Screening (HTS) tool. The HTS tool is a predictive tool that allows fast exploration, identification and design of new thermodynamically stable multi-component nc metal alloys with enhanced thermal stability. It can be implemented in high-performance computing systems ensuring fast and efficient alloy exploration and selection. In the frame of the WP3, a systematic exploration for identifying potential thermodynamically stable alloys has been performed with the support of the HTS tool.

WP5: Physicochemical, structural and mechanical characterization of the alloys. Specific performance tests under extreme operating conditions

WP5 (M18-26, leaded by ADMATIS) has a two-fold aim, to provide a full characterization of the physical, chemical and mechanical properties of the new alloys specimens arising from the exploration (WP3) and subsequent synthesis/production (WP4) and to carry out specific tests in the selected specimens to demonstrate the advantages of ICARUS families of nanocrystalline (nc) alloys when operating at harsh conditions. In a nutshell, WP5 is dedicated to verifying the project results and highlighting the unique and superior material properties.

The physicochemical, structural and mechanical characterization of the materials is an ongoing activity. During this period the verification of the materials, initially predicted by the HTS tool and afterwards, manufactured by the consortium members, was the biggest load on the team. Combustion chambers of small thrusters were identified as the most promising space application for the standard mechanical characterization studies being performed by ADM. In particular, the design activity of a combustion chamber started, and the first version of CAD model was built while a preliminary thermal analysis was run to predict the results of the thermal balance test that will be performed in the remaining year.

Further to the above mentioned activities, a document was prepared summarizing all the measurements and tests to be run on the new materials as well as the specific properties of these materials that will be measured. Additionally, during this second year, efforts were placed concerning the mechanical characterization of the novel nanocrystalline materials to be produced and the use of numerical simulations for the prediction of their mechanical properties. Concerning the integrated computation engineering (ICE) a numerical model of the nanocrystalline materials micro-structure, utilizing the Finite Element Method, was developed to predict the Young’s Modulus and Shear Modulus of nanocrystalline materials using a Finite Element Analysis. The model developed by ADM is based on Representative Volume Elements (RVE) in which the microstructure of the material is described using the Voronoi tessellation algorithm. Last but not least, an in-depth analysis was also performed on alloys deposited by Physical Vapor Deposition techniques (PVD).


This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 713514.

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