Electronic approach to understand the wettability of surface treated titanium with liquid sodium

IF 3.9 2区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Vacuum Pub Date : 2025-04-01 Epub Date: 2025-01-18 DOI:10.1016/j.vacuum.2025.114038
Masanari Namie , Jun-ichi Saito , Ryotaro Oka , Jae-Ho Kim
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Abstract

Wettability of titanium (Ti) and surface-modified (Oxidized or Fluorinated) Ti with liquid sodium (Na) were investigated via experiments and theoretical calculations. From the experimental results, a sliding angle of Na droplet on oxidized Ti was smaller than that on untreated Ti, indicating the worsening of wettability by oxidation. In contrast, the sliding angle of Na droplet on fluoridated Ti was larger than that on untreated Ti, indicating an improvement in wettability by fluorination. Additionally, the cluster models for the interface between Na droplets and treated or untreated Ti were constructed for theoretical calculations of electronic states at the interface, covalent and ionic bonds at the interface were evaluated from the calculation results. The sliding angles obtained in the wettability tests and the strength of covalent bonding at the interface showed no correlation, but good correlation was observed between the sliding angles and ionic bonding at the interface. Thus, the wettability of surface-modified Ti with liquid Na can be theoretically understood based on the atomic interactions at the interface.

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用电子方法了解液钠表面处理钛的润湿性
通过实验和理论计算研究了钛(Ti)和表面改性(氧化或氟化)钛在液态钠(Na)中的润湿性。从实验结果来看,氧化钛上的Na液滴滑动角度小于未氧化钛,表明氧化使润湿性恶化。相比之下,氟化钛上Na液滴的滑动角大于未氟化钛,表明氟化改善了润湿性。此外,建立了Na液滴与处理过或未处理过的Ti界面的聚簇模型,对界面上的电子态进行了理论计算,并根据计算结果对界面上的共价键和离子键进行了评价。润湿性测试中得到的滑动角与界面共价键强度没有相关性,但与界面离子键之间有良好的相关性。因此,基于界面原子相互作用,可以从理论上理解表面改性Ti与液态Na的润湿性。
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来源期刊
Vacuum
Vacuum 工程技术-材料科学:综合
CiteScore
6.80
自引率
17.50%
发文量
0
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.
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