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Related Experiment Video

Updated: Jan 11, 2026

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing

Published on: June 9, 2023

Unveiling Vacancy-Driven Stability: Atomic and Electronic Insights into Ni/Al₂O₃ Interfaces.

Lili Duan¹, Renwei Li², Haifeng Yang³

¹College of Urban Rail Transit, Jilin Railway Technical University, Jilin 132299, China.

Molecules (Basel, Switzerland)

|November 13, 2025

Summary

Introducing vacancy defects into the Nickel/Aluminum Oxide (Ni/Al2O3) interface enhances its stability. This study reveals how vacancies improve bonding strength and material performance through atomic relaxation and charge redistribution.

Keywords:

electronic structure metal/ceramic interface vacancy defects

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Last Updated: Jan 11, 2026

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing

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Published on: June 9, 2023

Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures

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Published on: February 8, 2018

Writing and Low-Temperature Characterization of Oxide Nanostructures

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Published on: July 18, 2014

Area of Science:

Materials Science
Surface Science
Computational Materials Science

Background:

The Nickel/Aluminum Oxide (Ni/Al2O3) interface is critical for composite material performance, influencing load transfer and energy dissipation.
Understanding interfacial stability is key to designing advanced materials with improved service life.

Purpose of the Study:

To investigate the impact of vacancy defects on the Ni/Al2O3 interface stability.
To elucidate the atomic and electronic mechanisms behind vacancy-induced interfacial enhancement.

Main Methods:

Construction of three distinct vacancy-defect-modified interface models (D1, D2, D3) on the Ni substrate surface.
Systematic investigation using atomic-scale structural analysis and electronic property calculations.
Analysis of adhesion work, atomic relaxation, residual strain, charge density, and orbital hybridization.

Main Results:

Vacancy defects were found to increase the interfacial adhesion work (D1: 2.0%, D2: 6.7%, D3: 0.3%).
Vacancy-induced atomic relaxation optimizes interfacial spacing and reduces strain energy.
Increased charge density and enhanced orbital hybridization (s, p, and d) at the interface correlate with improved bonding strength, especially in the D2 structure.

Conclusions:

Vacancy defects play a crucial role in enhancing the stability and bonding strength of the Ni/Al2O3 interface.
Atomic and electronic structure modifications induced by vacancies provide a mechanistic understanding of interfacial behavior.
These findings offer insights for designing high-performance Ni/Al2O3 composite materials through defect engineering.