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- Processamento de materiais termoelétricos baseados na tetraedrite usando minério de tetraedrite-tenantitePublication . Esperto, Luís; Figueira, Isabel; Mascarenhas, João; Salgueiro, Rute; Silva, Teresa; Lopes, E.B.; Gonçalves, António Pereira; Correia, J.B.; de Oliveira, Daniel Pipa Soares; Almeida, P.; Neves, FilipeRESUMO: O desenvolvimento e implementação de tecnologias com baixo potencial de aquecimento global e energeticamente eficientes requer uma contínua inovação na área dos materiais para a energia. Nesta estratégia insere-se a pesquisa sobre o processamento de materiais termoelétricos baseados na tetraedrite. No presente trabalho procede-se à avaliação da viabilidade da incorporação direta, sem qualquer pré-tratamento, de minério da série tetraedrite-tenantite no processamento de materiais à base de tetraedrite por síntese mecanoquímica. Para tal prepararam-se misturas de pós contendo diferentes rácios de amostras de tetraedrite sintética, também obtida por síntese mecanoquímica, e de amostras de minério, recolhidas na mina de Neves-Corvo e na escombreira da mina do Barrigão. A caraterização estrutural e microestrutural dos materiais processados após 1 h e 2 h de síntese mecanoquímica permitiu verificar a formação de um composto constituído por tetraedrite-tenantite-(Fe) como fase principal, independentemente do minério de origem. Estes resultados são uma indicação do sucesso da abordagem seguida.
- 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.
- Hybrid molecular dynamic Monte Carlo simulation and experimental production of a multi-component Cu-Fe-Ni-Mo-W alloyPublication . Dias, Marta; Almeida Carvalho, Patricia; Gonçalves, António Pereira; Alves, E.; Correia, J.B.ABSTRACT: High-entropy alloys are a class of materials intensely studied in the last years due to their innovative properties. Their unconventional compositions and chemical structures hold promise for achieving unprecedented combinations of mechanical properties. The Cu-Fe-Ni-Mo-W multicomponent alloy was studied using a combination of simulation and experimental production to test the possibility of formation of a simple solid solution. Therefore, Molecular Dynamics and hybrid Molecular Dynamic/Monte Carlo simulations from 10K up to the melting point of the alloy were analyzed together with the experimental production by arc furnace and powder milling. The Molecular Dynamics simulations starting with a bcc type-structure show the formation of a singlephase bcc solid solution type-structure, whereas using Monte Carlo one, generally produced a two-phase mixture. Moreover, the lowest potential energy was obtained when starting from a fcc type-structure and using Monte Carlo simulation giving rise to the formation of a bcc Fe-Mo-W phase and a Cu-Ni fcc type-structure. Dendritic and interdendritic phases were observed in the sample produced by arc furnace while the milled powder evidence an separation of two phases Cu-Fe-Ni phase and W-Mo type-structures. Samples produced by both methods show the formation of bcc and a fcc type-structures. Therefore, the Monte Carlo simulation seems to be closer with the experimental results, which points to a two-phase mixture formation for the Cu-Fe-Ni-Mo-W multicomponent system.
- Recursos locais para aplicações multifuncionais de captação de energia com base em tetraedritePublication . Neves, Filipe; Esperto, Luís; Figueira, Isabel; Mascarenhas, João; Correia, J.B.; Joyce, A; Guimarães, Fernanda; Salgueiro, Rute; Silva, Teresa; de Oliveira, Daniel Pipa Soares; Lopes, E.B.; Gonçalves, António Pereira; Centeno, Pedro; Mendes, M.J.; Águas, H.; Martins, Rodrigo; Gil, Luís; Almeida, PatríciaRESUMO: Este trabalho descreve as principais linhas de investigação que estão em curso no âmbito do projeto LocalEnergy (http://localenergy.lneg.pt). LocalEnergy é um projeto multidisciplinar de Investigação, Desenvolvimento e Inovação (I&D&I), envolvendo atividades no domínio da ciência dos materiais, da geologia e das energias renováveis. Essas atividades estão orientadas para a indústria e assentam numa abordagem disruptiva visando o desenvolvimento de materiais termoelétricos, através da utilização de materiais à base de tetraedrites naturais e sintéticas, e o desenvolvimento de novos absorsores para células solares de filmes finos, usando materiais à base de tetraedrites sintéticas. Considerando que Portugal é um dos países europeus com maior nível de irradiação de energia solar e que a tetraedrite é um recurso mineral local, presente na Zona Sul Portuguesa da Faixa Piritosa Ibérica, o projeto LocalEnergy representa uma oportunidade para o desenvolvimento de sistemas energéticos sustentáveis baseados na maximização e exploração de dois importantes recursos endógenos (energia solar e recursos minerais).
- LocalEnergy: Local Resources for Multifunctional Tetrahedrite-based Energy: Harvesting ApplicationsPublication . Neves, Filipe; Correia, J.B.; Esperto, Luís; Mascarenhas, João; Figueira, Isabel; de Oliveira, Daniel Pipa Soares; Salgueiro, Rute; Silva, Teresa; Santos, Beatriz; Lopes, E.B.; Gonçalves, António Pereira; Centeno, Pedro; Fortunato, Elvira; Martins, Rodrigo; Águas, Hugo; Mendes, Manuel Joao
- Natural alternatives for thermoelectric materials [Resumo]Publication . Santos, Beatriz; Lopes, E.B.; Neves, Filipe; Gonçalves, António Pereira
- Powder sintering of single-phase tetrahedrite materials [Resumo]Publication . Neves, Filipe; Esperto, Luís; Figueira, Isabel; Mascarenhas, João; Correia, J.B.; Ferreira, H.; Lopes, E.B.; Gonçalves, António PereiraABSTRACT: There is a worldwide consensus for the development and implementation of zero global-warming-potential and energy efficient technologies. This energy transition requires more progress in all aspects related with renewable technologies, including the research and innovation on new and improved materials, e.g., materials for converting thermal wasted energy into electricity.
- Thermoelectric Properties of Tetrahedrites Produced from Mixtures of Natural and Synthetic MaterialsPublication . Santos, Beatriz; Esperto, Luís; Figueira Vasques, Isabel; Mascarenhas, João; Lopes, E.B.; Salgueiro, Rute; Silva, Teresa; Correia, Jose B.; de Oliveira, Daniel Pipa Soares; Pereira Gonçalves, Antonio; Neves, FilipeABSTRACT: Thermoelectric materials have considerable potential in the mitigation of the global energy crisis, through their ability to convert heat into electricity. This study aims to valorize natural resources, and potentially reduce production costs, by incorporating tetrahedrite-tennantite (td) ores from the Portuguese Iberian Pyrite Belt into synthetic samples. The ore samples were collected in a mine waste at Barrig & atilde;o and as "dirty-copper" pockets of ore from the Neves Corvo mine. Subsequently, high-energy ball milling and hot pressing were employed in the production of thermoelectric materials. These are characterized by XRD, SEM/EDS, and thermoelectrical properties. The complete dissolution of the dump material sulfides with the synthetic tetrahedrite constituents led to an increase in the amount of the tetrahedrite-tennantite phase, which was made up of a tetrahedrite-tennantite-(Fe) solid solution. The thermoelectric characterization of these materials is provided, revealing that most of the combined synthetic ore samples displayed better results than the pristine tetrahedrite, mostly due to higher Seebeck coefficient values. Furthermore, the best thermoelectric performance is achieved with 10% of ore, where a power factor of 268 mu W.K-2.m-1 is reached at room temperature.
- Finding enhanced thermoelectric properties in the combination of natural and synthetic tetrahedrites [Resumo]Publication . Santos, Beatriz; Neves, Filipe; Lopes, E.B.; Gonçalves, António Pereira