Computational simulation of the elastic constants in transition metal dichalcogenides from quantum mechanical calculations

• Grant number: 22/09069-2
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: December 01, 2022
• End date: March 31, 2025
• Field of knowledge: Engineering - Materials and Metallurgical Engineering
• Principal Investigator: Luiz Tadeu Fernandes Eleno
• Grantee: João Pedro Ribeiro Cardoso
• Host Institution: Escola de Engenharia de Lorena (EEL). Universidade de São Paulo (USP). Lorena , SP, Brazil

Abstract

In this undergraduate scientific project, we propose the systematic study of the elastic and thermomechanical properties of the transition metal dichalcogenides MX2 (M = Ni, Pd, Pt; X = S, Se, Te). Through the Density Functional Theory, we will calculate the second order elastic constants, stability and elastic anisotropy parameters, polycrystalline mechanical moduli and thermodynamic properties. Consequently, we will investigate, at first hand, the effects of spin-orbit coupling and van der Waals interactions in the description of the elasticity tensor in weakly bound layered compounds.