Author(s):
Añez Avila, Rafael Rufino ; Silva, Edison Zacarias da, 1952- ; San Miguel Barrera, Miguel Angel, 1968-
Date: 2021
Persistent ID: https://hdl.handle.net/20.500.12733/349
Origin: Oasisbr
Subject(s): Nanoestrutura; Teoria do funcional de densidade; Nanostructures; Density functional theory; Ag-Bi nanostructures; Density functional theory calculations; Segregation energy; Artigo original; Nanoestrutura; Nanoestrutura; Teoria do funcional de densidade; Teoria do funcional de densidade; Nanostructures; Nanostructures; Density functional theory; Density functional theory; Ag-Bi nanostructures; Ag-Bi nanostructures; Density functional theory calculations; Density functional theory calculations; Segregation energy; Segregation energy; Artigo original; Artigo original
Description
Agradecimentos: The authors are grateful to the Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP- Centro de Desenvolvimento de Materiais Funcionais: 2013/07296-2; FAPESP 2018/22770-6; FAPESP 2016/23891-6; FAPESP 2017/26105-4). J.A. acknowledges Universitat Jaume I for project, UJI-B2019-30, and Ministerio de Ciencia, Innovación y Universidades (Spain) project PGC2018-094417-B-I00 for supporting this research financially. This work used computational resources of the "Centro Nacional de Processamento de Alto Desempenho em São Paulo" (CENAPAD-SP), "Centro de Computação John David Rogers" (CCJDR-UNICAMP), and the CENAPAD-RJ (SDumont)
Abstract: Alloying metals that are not miscible at the solid bulk phase attracted great interest in the scientific community due to their distinctive electronic, optical, catalytic, and magnetic properties compared to pure metals. However, an in-depth understanding of the processes involved in forming these alloy materials is somewhat limited, especially at the atomic level. Density functional theory (DFT) calculations have been carried out to rationalize the formation of an Ag-Bi interface as a critical stage to the partial miscibility observed in recent experiments. Appropriate models of Ag-Bi nanostructures have been selected to determine the structural, electronic properties, and energetic changes along with the formation of nanoalloys. The calculated values of the segregation energy indicate that the interface plays a crucial role in stabilizing the Ag-doped with Bi atoms. The migration process of the Bi atoms from the Ag surface to the Ag bulk is favored. This process, which is difficult to occur on a clean surface due to the high density of the Ag cubic phase, has been revealed theoretically and confirmed experimentally. However, on clean Bi surfaces, the insertion of Ag atoms is probabilistically more favorable with concomitant structural changes of the cell parameters to form Ag-Bi bonds since the Bi surfaces are less compact and low symmetry
FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESP
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