Ab initio study of the electronic and elastical properties in G-M6Ni16Si7 (M = V, Nb) compounds

• Grant number: 24/21634-2
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: March 01, 2025
• End date: February 28, 2026
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Luiz Tadeu Fernandes Eleno
• Grantee: Cauã Ferrazza Schuch
• Host Institution: Escola de Engenharia de Lorena (EEL). Universidade de São Paulo (USP). Lorena , SP, Brazil

Abstract

In this undergraduate research project, we propose a systematic study into the electronic, elastic, and thermomechanical properties of the compounds G--M6Ni16Si7 (M = V, Nb). Through Density Functional Theory (DFT), with the use of pseudopotentials as implemented in the Quantum ESPRESSO code, we aim to calculate the band structure, the density of electronic states, the Fermi surface, charge density, second-order elastic constants, elastic anisotropy and other elasto-mechanical and thermodynamic properties. Furthermore, the effect of the magnetism of the vanadium compound on its metallic properties will be investigated, first-hand, with spin-polarized calculations. The aim, with the work on both compounds, is to understand in more depth the effect of magnetism on the electronic and elastic properties of the compound, thus contributing to a greater understanding of embrittlement caused by intermetallic compounds in steels and other materials for structural applications.