HfO2/DZ125 复合材料中 HfC/HfO2 的界面结合和异质成核机制：第一原理计算和实验的启示

IF 3.8 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Vacuum Pub Date : 2024-10-03 DOI:10.1016/j.vacuum.2024.113710

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引用次数: 0

摘要

本文通过第一性原理计算了DZ125镍基超级合金中析出相（碳化物）和添加相（HfO2）的界面结合强度，以及以HfO2为异质基底的碳化物成核势。结果表明，HfC(011)/HfO2(011)和 HfC(111)/HfO2(011) 的错配满足半相干关系。计算了六种具有不同端点和堆积序列的界面结构的粘附功（Wad）和界面能。HfC(111)/HfO2(011)中的模型 3 显示出最高的 Wad (6.67 J/m2)，界面间距为 0.95 Å，界面能范围为 -3.2-1.81 J/m2，表明界面结合强度最强。电子结构分析证实，模型 3 中的强键合是由于在界面上形成了牢固的 Hf-C 共价键。单轴拉伸试验表明，模型 3 具有较宽的应变范围和较高的拉伸强度，Hf-C 键能保持其完整性而不会断裂。模型 3 是最稳定的结构，支持 HfC 在 HfO2 上的粘附和生长。实验证实，HfO2 可作为 HfC 的异质成核场所，有助于 HfC 晶粒的细化。

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Interfacial binding and heterogeneous nucleation mechanisms of HfC/HfO2 in HfO2/DZ125 composites: Insights from first-principles calculations and experiments

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 (W_ad) 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 W_ad (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.

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来源期刊

Vacuum 工程技术-材料科学：综合

CiteScore

6.80

自引率

17.50%

发文量

审稿时长

34 days

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.