Interfacial binding and heterogeneous nucleation mechanisms of HfC/HfO2 in HfO2/DZ125 composites: Insights from first-principles calculations and experiments
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引用次数: 0
Abstract
In this paper, the interfacial bonding strengths of the precipitated phase (carbides) and addition phase (HfO2) in the DZ125 nickel-based superalloy, as well as the nucleation potential of carbides with HfO2 as a heterogeneous substrate, were calculated by first-principles calculations. Results show that the mismatches of HfC(011)/HfO2(011) and HfC(111)/HfO2(011) satisfy the semi-coherent relationship.
Adhesion work (Wad) and interfacial energy were computed for six interfacial structures with varying terminations and stacking sequences. Model 3 in HfC(111)/HfO2(011) exhibited the highest Wad (6.67 J/m2), with an interfacial spacing of 0.95 Å and interfacial energy ranging from −3.2–1.81 J/m2, indicating the strongest interfacial bonding strength. Electronic structure analysis confirmed that the strong bonding in Model 3 is due to the formation of a robust Hf-C covalent bond at the interface. Uniaxial tensile tests revealed that Model 3 has a broad strain range and high tensile strength, with the Hf-C bond maintaining its integrity without fracture. Model 3, the most stable structure, supports the adhesion and growth of HfC on HfO2. The experiment confirms that HfO2 can serve as a heterogeneous nucleation site for HfC and contribute to the refinement of HfC grains.
期刊介绍:
Vacuum is an international rapid publications journal with a focus on short communication. All papers are peer-reviewed, with the review process for short communication geared towards very fast turnaround times. The journal also published full research papers, thematic issues and selected papers from leading conferences.
A report in Vacuum should represent a major advance in an area that involves a controlled environment at pressures of one atmosphere or below.
The scope of the journal includes:
1. Vacuum; original developments in vacuum pumping and instrumentation, vacuum measurement, vacuum gas dynamics, gas-surface interactions, surface treatment for UHV applications and low outgassing, vacuum melting, sintering, and vacuum metrology. Technology and solutions for large-scale facilities (e.g., particle accelerators and fusion devices). New instrumentation ( e.g., detectors and electron microscopes).
2. Plasma science; advances in PVD, CVD, plasma-assisted CVD, ion sources, deposition processes and analysis.
3. Surface science; surface engineering, surface chemistry, surface analysis, crystal growth, ion-surface interactions and etching, nanometer-scale processing, surface modification.
4. Materials science; novel functional or structural materials. Metals, ceramics, and polymers. Experiments, simulations, and modelling for understanding structure-property relationships. Thin films and coatings. Nanostructures and ion implantation.