Autor(es)

da Silva, Antonio Augusto Araujo Pinto ; Ferreira, Pedro Pires ; Dorini, Thiago Trevizam ; Coelho, Gilberto Carvalho ; Nunes, Carlos Angelo ; Eleno, Luiz Tadeu Fernandes

• Tipo de documento: Artigo Científico
• Fonte: CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY; v. 84, p. 7-pg., 2024-02-28.

Resumo

The Ta-Ge system was thermodynamically modeled for the first time using the CALPHAD method incorporating both literature-derived phase equilibria data and new enthalpy of formation values for the intermetallic compounds. Density Functional Theory (DFT) calculations were employed to accurately determine enthalpy of formation values for key Ta-Ge compounds. The stable intermetallic phases (i.e., alpha Ta3Ge, beta Ta3Ge, beta Ta5Ge3, and TaGe2) were described as stoichiometric phases while the Liquid (L), Ta-rich solid solution (BCC-A2), and Ge-rich solid solution (Diamond-A4) were modeled as solution phases using the Compound Energy Formalism. Excess terms were described by the Redlich-Kister polynomials. The present thermodynamic model accurately describes phase equilibria and thermodynamic data, providing a reliable guide for designing alloys containing Ta and Ge. (AU)

• Processo FAPESP: 20/08258-0 - Estudo ab initio de sistemas supercondutores e topológicos
• Beneficiário: Pedro Nunes Ferreira
• Modalidade de apoio: Bolsas no Brasil - Doutorado
• Processo FAPESP: 21/13441-1 - Algoritmos evolutivos ab initio na descoberta de novas fases em sistemas de teluretos de metais de transição sob pressão
• Beneficiário: Pedro Nunes Ferreira
• Modalidade de apoio: Bolsas no Exterior - Estágio de Pesquisa - Doutorado