Unveiling the Ag-Bi miscibility at the atomic level: A theoretical insight

Author(s)

Anez, Rafael ^[1] ; Cabral, Luis ^[2] ; da Silva, Edison Z. ^[3] ; Longo, Elson ^[2] ; Andres, Juan ^[4] ; San-Miguel, Miguel A. ^[1]

Affiliation

^[1] Univ Estadual Campinas, UNICAMP, Inst Chem, BR-13083970 Campinas, SP - Brazil

^[2] Univ Fed Sao Carlos, CDMF, POB 676, BR-13565905 Sao Carlos, SP - Brazil

^[3] Univ Estadual Campinas, Inst Phys Gleb Wataghin IFGW, BR-13083859 Campinas, SP - Brazil

^[4] Univ Jaume 1, Dept Quim Fis & Analit, Castellon de La Plana 12071 - Spain

• Document type: Journal article
• Source: COMPUTATIONAL MATERIALS SCIENCE; v. 197, SEP 2021.
• Web of Science Citations: 0

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. (AU)

• FAPESP's process: 18/22770-6 - Nanoalloys of Ag-Bi, Ag-In, and Bi-In and their photocatalytic properties
• Grantee: Miguel Angel San Miguel Barrera
• Support Opportunities: Research Grants - Visiting Researcher Grant - International
• FAPESP's process: 16/23891-6 - Computer modeling of condensed matter
• Grantee: Alex Antonelli
• Support Opportunities: Research Projects - Thematic Grants
• FAPESP's process: 17/26105-4 - Multi-user equipment approved in grant 2016/23891-6 high performace computational cluster
• Grantee: Alex Antonelli
• Support Opportunities: Multi-user Equipment Program
• FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
• Grantee: Elson Longo da Silva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC