Artigo de periodico

T2 phase site occupancies in the Cr-Si-B system: a combined synchroton-XRD/first-principles study (2021)

• Authors:
  • Dorini, Thiago Trevizam
  • Freitas, Bruno Xavier de
  • Ferreira, Pedro Nunes
  • Chaia, Nabil
  • Suzuki, Paulo Atsushi
  • Joubert, Jean-Marc
  • Nunes, Carlos Angelo
  • Coelho, Gilberto Carvalho
  • Eleno, Luiz Tadeu Fernandes
• USP affiliated authors: NUNES, CARLOS ANGELO - EEL ; SUZUKI, PAULO ATSUSHI - EEL ; COELHO, GILBERTO CARVALHO - EEL ; ELENO, LUIZ TADEU FERNANDES - EEL ; FERREIRA, PEDRO NUNES - EEL ; FREITAS, BRUNO XAVIER DE - EEL ; CHAIA, NABIL - EEL
• Unidade: EEL
• DOI: 10.1016/j.scriptamat.2021.113854
• Assunto: DIFRAÇÃO POR RAIOS X
• Keywords: Intermetálicos; X-ray diffraction (XRD); Density Functional Theory (DFT); Refractory metals; Cr-Si-B; Metais Refratários; Intermetallics
• Agências de fomento:
  • Financiamento CAPES
  • Financiamento FAPESP
• Language: Inglês
• Abstract: Boron and Silicon site occupancies of the T2 phase in the Cr–Si–B system were investigated experimentally and by first-principles electronic-structure calculations. A sample with nominal composition Cr0.625B0.175Si0.2 was arc-melted under argon, encapsulated in a quartz-tube and heat-treated at 1400◦C for 96 hours. It was then analyzed using Scanning Electron Microscopy (SEM) and X-Ray Diffractometry (XRD) with synchrotron radiation. An excellent agreement was obtained between experiments and theoretical calculations, revealing that Si occupies preferably the 4a sublattice of the structure, as boron atoms in 8h nearest-neighbors form very stable dumbbell bonds. Site preferences are thus a key factor for the stabilization of the structure. The results of this work provide important information to support a better description of this phase in alloys with Si and B, since T2 phases are known to occur in many important Transition Metal–Si–B ternary systems, such as Nb/Mo/W/Ta/V–Si–B.
• Imprenta:
  • Publisher: Elsevier
  • Publisher place: Santa Barbara-USA
  • Date published: 2021
• Source:
  • Título: Scripta materialia
  • ISSN: 1359-6462
  • Volume/Número/Paginação/Ano: v.199, p.1-5, art. n.113854, 2021

Informações sobre o DOI: 10.1016/j.scriptamat.2021.113854 (Fonte: oaDOI API)
• Este periódico é de assinatura
• Este artigo é de acesso aberto
• URL de acesso aberto
• Cor do Acesso Aberto: green

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How to cite

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• ABNT

  DORINI, Thiago Trevizam et al. T2 phase site occupancies in the Cr-Si-B system: a combined synchroton-XRD/first-principles study. Scripta materialia, v. 199, n. art. 113854, p. 1-5, 2021Tradução . . Disponível em: https://doi.org/10.1016/j.scriptamat.2021.113854. Acesso em: 29 dez. 2025.

• APA

  Dorini, T. T., Freitas, B. X. de, Ferreira, P. N., Chaia, N., Suzuki, P. A., Joubert, J. -M., et al. (2021). T2 phase site occupancies in the Cr-Si-B system: a combined synchroton-XRD/first-principles study. Scripta materialia, 199( art. 113854), 1-5. doi:10.1016/j.scriptamat.2021.113854

• NLM

  Dorini TT, Freitas BX de, Ferreira PN, Chaia N, Suzuki PA, Joubert J-M, Nunes CA, Coelho GC, Eleno LTF. T2 phase site occupancies in the Cr-Si-B system: a combined synchroton-XRD/first-principles study [Internet]. Scripta materialia. 2021 ;199( art. 113854): 1-5.[citado 2025 dez. 29 ] Available from: https://doi.org/10.1016/j.scriptamat.2021.113854

• Vancouver

  Dorini TT, Freitas BX de, Ferreira PN, Chaia N, Suzuki PA, Joubert J-M, Nunes CA, Coelho GC, Eleno LTF. T2 phase site occupancies in the Cr-Si-B system: a combined synchroton-XRD/first-principles study [Internet]. Scripta materialia. 2021 ;199( art. 113854): 1-5.[citado 2025 dez. 29 ] Available from: https://doi.org/10.1016/j.scriptamat.2021.113854

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