Prediction on Elastic Properties of Nb-doped Ni Systems

TL;DR

This study uses first principles simulations to analyze how Nb doping affects the structure, stability, and mechanical properties of Ni systems, revealing optimal doping levels for maximum hardness.

Contribution

It provides a systematic first-principles analysis of Nb-doped Ni systems, including stability and mechanical property predictions across different doping levels.

Findings

All Nb-doped Ni systems are stable.

Hardness peaks at 4.9% Nb doping.

Elastic constants increase with Nb concentration up to a point.

Abstract

On the basis of the first principles simulation, the structure, formation enthalpy, and mechanical properties (elastic constant, bulk, and shear modulus and hardness) of five Nb-doped Ni systems are systematically studied. The calculated equilibrium volume increases with the Nb concentration increasing. The computational elastic constants and formation enthalpy indicate that all Nb-doped Ni systems are mechanically and thermodynamically stable in our research. The hardness of these systems also be predicted after the bulk modulus and shear modulus have been accurately calculated. The results show that the hardness increases with the Nb concentration increasing when the Nb concentration below 4.9%, beyond which the hardness will decrease within the scope of our study.