CrCoNi lattice parameter determination by density functional theory

• Grant number: 20/13241-0
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: July 01, 2021
• End date: June 30, 2022
• Field of knowledge: Engineering - Materials and Metallurgical Engineering - Physical Metallurgy
• Principal Investigator: Francisco Gil Coury
• Grantee: Flávio Fávaro de Assis
• Host Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil

Abstract

High Entropy Alloys or Multicomponent Alloys are a new class of materials that do not have a main element and are instead composed of concentrated solid solutions. Several compositions with interesting mechanical and functional properties were found. In the literature, special focus is given to multicomponent alloys that involve the mixture of transition metals from the 3d family of the periodic table. Among these alloys, several compositions of the CrCoNi system stand out for their excellent mechanical strength, ductility and corrosion resistance. Among the reasons for the excellent properties of these alloys, an important reason that should be highlighted is the high solid solution hardening component, which can be estimated using different models proposed in the literature. However, as past studies have shown, estimating this contribution is very susceptible to the atomic rays (or volumes) used as input. In the present project we will use the computational simulation method of density functional theory to predict the lattice parameters and different CrCoNi alloys, this value will be used to verify deviations from Veegard's law for these alloys. The results are important to improve our predictions of solid solution hardening in these metal alloys. (AU)