| Texto completo | |
| Autor(es): |
Dorini, Thiago T.
[1]
;
de Freitas, Bruno X.
[2]
;
Ferreira, Pedro P.
[2]
;
Chaia, Nabil
[2]
;
Suzuki, Paulo A.
[2]
;
Joubert, Jean-Marc
[3]
;
Nunes, Carlos A.
[2]
;
Coelho, Gilberto C.
[2]
;
Eleno, Luiz T. F.
[2]
Número total de Autores: 9
|
| Afiliação do(s) autor(es): | [1] Univ Lorraine, IJL, CNRS, Nancy - France
[2] Univ Sao Paulo EEL USP, Mat Engn Dept Demar, Computat Mat Sci Grp ComputEEL MatSci, Escola Engn Lorena, Lorena, SP - Brazil
[3] Univ Paris Est Creteil, ICMPE, CNRS, UMR 7182, 2 Rue Henri Dunant, F-94320 Thiais - France
Número total de Afiliações: 3
|
| Tipo de documento: | Artigo Científico |
| Fonte: | SCRIPTA MATERIALIA; v. 199, JUL 1 2021. |
| Citações Web of Science: | 0 |
| Resumo | |
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 degrees 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 4 a sublattice of the structure, as boron atoms in 8 h 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. (c) 2021 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. (AU) | |
| Processo FAPESP: | 19/05005-7 - Laboratório de Computação em Materiais para o estudo ab initio da estabilidade de compostos intermetálicos |
| Beneficiário: | Luiz Tadeu Fernandes Eleno |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |
| Processo FAPESP: | 18/10835-6 - Investigação ab-initio das propriedades eletrônicas e fonônicas de TMDs supercondutores |
| Beneficiário: | Pedro Nunes Ferreira |
| Modalidade de apoio: | Bolsas no Brasil - Mestrado |
| Processo FAPESP: | 20/08258-0 - Estudo ab initio de sistemas supercondutores e topológicos |
| Beneficiário: | Pedro Nunes Ferreira |
| Modalidade de apoio: | Bolsas no Brasil - Doutorado |