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- Simulation, Structural, Thermal and Mechanical Properties of the FeTiTaVW High Entropy AlloyPublication . Martins, Ricardo; Gonçalves, António Pereira; Correia, J.B.; Galatanu, Andrei; Alves, E.; Tejado, Elena; Pastor, Jose Ygnacio; Dias, MartaABSTRACT: Developing new materials to be applied in extreme environments is an opportunity and a challenge for the future. High entropy alloys are new materials that seem promising approaches to work in nuclear fusion reactors. In this work, FeTaTiVW high entropy alloys were developed and characterized with Molecular Dynamic and Hybrid Molecular Dynamic Monte Carlo simulations. The simulation results show that phase separation originates a lower potential energy per atom and a high level of segregation compared to those of a uniform solid solution. Moreover, the experimental diffractogram of the milled powder shows the formation of a body-centred cubic-type structure and the presence of TiO2. In addition, the microstructure of the consolidated material evidenced three phases: W-rich, Ti-rich, and a phase with all the elements. This phase separation observed in the microstructure agrees with the Hybrid Molecular Dynamic Monte Carlo simulation. Moreover, the consolidated material's thermal conductivity and specific heat are almost constant from 25 degrees C to 1000 degrees C, and linear expansion increases with increasing temperature. On the other hand, specific heat and thermal expansion values are in between CuCrZr and W values (materials chosen for the reactor walls). The FeTaTiVW high entropy alloy evidences a ductile behaviour at 1000 degrees C. Therefore, the promising thermal properties of this system can be attributed to the multiple phases and systems with different compositions of the same elements, which is exciting for future developments.
- Simulation and study of the milling parameters on CuFeTaTiW multicomponent alloyPublication . Martins, Ricardo; Gonçalves, António Pereira; Correia, J.B.; Galatanu, Andrei; Alves, E.; Dias, MartaABSTRACT: The CuFeTaTiW multicomponent alloy has been devised as an interlayer thermal barrier in nuclear fusion re-actors. In order to predict the phase constitution of this alloy, two different lines of work were performed: (a) simulation using Molecular dynamics and Monte Carlo and (b) study of the influence of mechanical alloying parameters on the structures formed. The simulation results show that the most stable structure is achieved starting from a bcc type-structure and using Monte Carlo simulation. In fact, in these conditions the separation into two bcc phases Fe-Ta-W and Cu-Ti is predicted at room temperature. However, the experimental preparation of the materials with mechanical alloying revealed that from 2 h of milling a single bcc phase is formed. The structure of the milled powder was not much influenced by the amount of the process control agent and the by the size of the W starting particles, but generally there was formation of Ta2H from the reaction between the powders and the process control agent.