Investigation of ideal shear strength of dilute binary and ternary Ni-based alloys using first-principles calculations, CALPHAD modeling and correlation analysis

Abstract

In the present work, the ideal shear strength (τ_is) of dilute Ni34XZ ternary alloys (X or Z = Al, Co, Cr, Fe, Mn, Mo, Nb, Si, Ti) are predicted by first-principles calculations based on density functional theory (DFT) in terms of pure alias shear deformations. The τ_is results show that within the concentration up to 8.3% of alloying elements, τ_is increases with composition in binary systems with Mn, Fe, and Co in ascending order, and decreases with composition with Nb, Si, Mo, Ti, Al, and Cr in descending order. The composition dependence of τ_is in binary and ternary systems is modeled using the CALculation of PHAse Diagrams (CALPHAD) approach considering lattice instability, indicating that atomic bonding strength significantly influences τ_is. Correlational analyses further show that lattice constant and elastic constant C11 affect τ_is, the most out of the elemental features.

References in corpus (4)

• Thermodynamics and its Prediction and CALPHAD Modeling: Review, State of the Art, and Perspectives
• Genomic Materials Design: CALculation of PHAse Dynamics
• Ab initio simulations on the pure Cr lattice stability at 0K: Verification with the Fe-Cr and Ni-Cr binary systems
• Insight into Ideal Shear Strength of Ni-based Dilute Alloys using First-Principles Calculations and Correlational Analysis