Artigo de periodico

Thermodynamic assessment of the Ta-Ge system supported by ab initio calculations (2024)

• Authors:
  • Silva, Antonio Augusto Araujo Pinto
  • Ferreira, Pedro Pires
  • Dorini, Thiago Trevizam
  • Coelho, Gilberto Carvalho
  • Nunes, Carlos Angelo
  • Eleno, Luiz Tadeu Fernandes
• USP affiliated authors: NUNES, CARLOS ANGELO - EEL ; COELHO, GILBERTO CARVALHO - EEL ; ELENO, LUIZ TADEU FERNANDES - EEL
• Unidade: EEL
• DOI: 10.1016/j.calphad.2024.102669
• Subjects: TERMODINÂMICA (FÍSICO-QUÍMICA); MATERIAIS
• Keywords: Calphad; Ta–Ge system; Germanides; Density functional theory
• Agências de fomento:
  • Financiamento FAPEMIG
  • Financiamento FAPESP
• Language: Inglês
• Abstract: 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., αTa3Ge, βTa3Ge, βTa5Ge3, 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.
• Imprenta:
  • Publisher: Elsevier
  • Publisher place: Pensilvania-USA
  • Date published: 2024
• Source:
  • Título: Calphad-computer coupling of phase diagrams and thermochemistry
  • ISSN: 0364-5916
  • Volume/Número/Paginação/Ano: v.84, art. n. 102669, p. 1-7, 2024

Informações sobre o DOI: 10.1016/j.calphad.2024.102669 (Fonte: oaDOI API)
• Este periódico é de assinatura
• Este artigo NÃO é de acesso aberto
  
• Cor do Acesso Aberto: closed

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• ABNT

  SILVA, Antonio Augusto Araujo Pinto et al. Thermodynamic assessment of the Ta-Ge system supported by ab initio calculations. Calphad-computer coupling of phase diagrams and thermochemistry, v. 84, n. art. 102669, p. 1-7, 2024Tradução . . Disponível em: https://doi.org/10.1016/j.calphad.2024.102669. Acesso em: 30 dez. 2025.

• APA

  Silva, A. A. A. P., Ferreira, P. P., Dorini, T. T., Coelho, G. C., Nunes, C. A., & Eleno, L. T. F. (2024). Thermodynamic assessment of the Ta-Ge system supported by ab initio calculations. Calphad-computer coupling of phase diagrams and thermochemistry, 84( art. 102669), 1-7. doi:10.1016/j.calphad.2024.102669

• NLM

  Silva AAAP, Ferreira PP, Dorini TT, Coelho GC, Nunes CA, Eleno LTF. Thermodynamic assessment of the Ta-Ge system supported by ab initio calculations [Internet]. Calphad-computer coupling of phase diagrams and thermochemistry. 2024 ;84( art. 102669): 1-7.[citado 2025 dez. 30 ] Available from: https://doi.org/10.1016/j.calphad.2024.102669

• Vancouver

  Silva AAAP, Ferreira PP, Dorini TT, Coelho GC, Nunes CA, Eleno LTF. Thermodynamic assessment of the Ta-Ge system supported by ab initio calculations [Internet]. Calphad-computer coupling of phase diagrams and thermochemistry. 2024 ;84( art. 102669): 1-7.[citado 2025 dez. 30 ] Available from: https://doi.org/10.1016/j.calphad.2024.102669

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