Grain boundary segregation in BCC vanadium-based alloys: Quantum-accurate computed segregation spectra and targeted experimental validations

IF 8.3 1区 材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY
Malik Wagih , Tianjiao Lei , Daniel Ng , Christopher A. Schuh
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引用次数: 0

Abstract

Grain boundaries are critically important to the material performance of fusion reactor materials such as vanadium, particularly mechanical properties and irradiation resistance. A key challenge to the design and control of grain boundaries in vanadium alloys is the lack of quantitative data on grain boundary segregation. In this study, we combine computational and experimental methods to address this gap. Using a machine learning-accelerated quantum mechanics/molecular mechanics approach, we calculated the segregation spectra for 28 transition metal elements in polycrystalline vanadium, and validated these predictions experimentally for a subset of solutes that sample a range of segregation behavior, specifically zirconium, titanium, and tungsten, using analytical transmission electron microscopy. The agreement between experiment and theory highlights the predictive capability of our approach. Critically, this work provides a comprehensive database of quantum-accurate solute segregation enthalpies in vanadium, enabling the development of advanced alloys for fusion reactors applications.

Abstract Image

BCC钒基合金的晶界偏析:量子精确计算偏析光谱和目标实验验证
晶界对钒等聚变反应堆材料的性能,特别是机械性能和耐辐照性能至关重要。设计和控制钒合金晶界的一个关键挑战是缺乏钒合金中偏析的定量数据。在本研究中,我们结合计算和实验方法来解决这一差距。使用机器学习加速量子力学/分子力学方法,我们计算了多晶钒中28种过渡金属元素的偏析光谱,并使用分析透射电子显微镜对一组溶质进行了实验验证,这些溶质样品具有一系列偏析行为,特别是锆、钛和钨。实验和理论之间的一致性突出了我们的方法的预测能力。重要的是,这项工作提供了钒中量子精确溶质偏析的综合数据库,使聚变反应堆应用的先进合金的开发成为可能。
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来源期刊
Acta Materialia
Acta Materialia 工程技术-材料科学:综合
CiteScore
16.10
自引率
8.50%
发文量
801
审稿时长
53 days
期刊介绍: Acta Materialia serves as a platform for publishing full-length, original papers and commissioned overviews that contribute to a profound understanding of the correlation between the processing, structure, and properties of inorganic materials. The journal seeks papers with high impact potential or those that significantly propel the field forward. The scope includes the atomic and molecular arrangements, chemical and electronic structures, and microstructure of materials, focusing on their mechanical or functional behavior across all length scales, including nanostructures.
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