Interactions between alloying elements Ti/Al/Y and oxygen impurities in vanadium alloy: A first-principles study

IF 1.9 3区工程技术 Q1 NUCLEAR SCIENCE & TECHNOLOGY

Fusion Engineering and Design Pub Date : 2025-07-20 DOI:10.1016/j.fusengdes.2025.115352

Jingyuan Wang , Mingliang Wei , Pengbo Zhang , Yichao Wang

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Abstract

Low-activation vanadium alloy is a promising candidate structural material for fusion reactors. In this paper, we investigated the interactions of substitutional Ti/Al/Y atoms with oxygen (O) impurities and the stabilities of small-sized oxide clusters in vanadium alloy by first-principles calculations. The results showed that the presence of Ti/Y reduces the solution energy of O while Al increases it, O atom still prefers to occupy octahedral interstitial sites. The interactions of Ti−O and Y−O pairs are attractive with 0.34 and 0.50 eV respectively, while Al repels O (–0.64 eV). The stronger Y−O attraction means that Y additions hinder the aggregation of O and Ti into larger Ti−O complexes. Moreover, we determined the stability of Ti_mO_n and Y_mO_n clusters with the size (m, n=1∼4), the Y_mO_n clusters are more stable than Ti_mO_n clusters for the same size. Single Ti (Y) atom can attract three (over four) O atoms. The stability of these clusters mainly depends on the configuration and the m/n ratio. These findings provide a deeper understanding of solute−O interactions in vanadium alloys.

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钒合金中合金元素Ti/Al/Y与氧杂质的相互作用：第一性原理研究

低活化钒合金是一种很有前途的聚变反应堆结构材料。本文采用第一性原理计算方法研究了Ti/Al/Y取代原子与氧(O)杂质的相互作用以及钒合金中小尺寸氧化团簇的稳定性。结果表明，Ti/Y的存在降低了O的溶解能，而Al的存在提高了O的溶解能，但O原子仍倾向于占据八面体间隙位。Ti−O和Y−O对相互吸引，分别为0.34和0.50 eV，而Al排斥O （-0.64 eV）。更强的Y - O吸引力意味着Y的加入阻碍了O和Ti聚集成更大的Ti - O配合物。此外，我们测定了大小（m, n=1 ~ 4）的TimOn和YmOn簇的稳定性，在相同大小的情况下，YmOn簇比TimOn簇更稳定。单个Ti (Y)原子可以吸引三个（超过四个）O原子。这些集群的稳定性主要取决于配置和m/n比。这些发现提供了对钒合金中溶质−O相互作用的更深入理解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Fusion Engineering and Design 工程技术-核科学技术

CiteScore

3.50

自引率

23.50%

发文量

275

审稿时长

3.8 months

期刊介绍： The journal accepts papers about experiments (both plasma and technology), theory, models, methods, and designs in areas relating to technology, engineering, and applied science aspects of magnetic and inertial fusion energy. Specific areas of interest include: MFE and IFE design studies for experiments and reactors; fusion nuclear technologies and materials, including blankets and shields; analysis of reactor plasmas; plasma heating, fuelling, and vacuum systems; drivers, targets, and special technologies for IFE, controls and diagnostics; fuel cycle analysis and tritium reprocessing and handling; operations and remote maintenance of reactors; safety, decommissioning, and waste management; economic and environmental analysis of components and systems.