Modelling radiation resistant low activation High Entropy Alloys

抗辐射低活化高熵合金建模

• 批准号: EP/S032819/1
• 负责人: Roger Smith
• 金额: $ 43.03万
• 依托单位: Loughborough University
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2019
• 资助国家: 英国
• 起止时间: 2019 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FS032819%2F1
• 关键词: Modelling; radiation; resistant; low; activation

The UK Government policy is that nuclear energy has an important role to play in providing an energy future that is safe and low carbon with minimal waste production; for example, the Government's "Nuclear Sector Deal" paper published this summer has as a priority "a long-term vision of innovation-led growth that delivers successively lower generation costs and a 20% reduction in decommissioning costs to the taxpayer".In 2018, the UK derived ~20% of its electrical power from nuclear reactors and it is likely that demand for electrical energy will only increase, e.g., through the electrification of transport. In the short term, small-modular reactors (SMR) and Gen-III technologies may be utilised to meet demand. The development of radiation-resistant alloys for use in next-generation nuclear reactors will help sustain and expand the UK's capacity to build advanced power plants, with the ability to deliver reliable low-carbon energy. With Materials science highlighted as the key challenge in the 2016 EPSRC Independent Review of Fission and Fusion, this project will aim at addressing the functional materials challenge using advanced computer modelling and simulation.Therefore in this project, atomistic models High Entropy Alloys (HEAs) will be developed and the models used to investigate the mechanical and thermal properties of specific low activation (i.e. they do not become highly radioactive for long periods) HEAs. HEAs are novel alloys where no single metallic element dominates and four or more elements are used in near equal atomic ratios. HEAs are currently the subject of a significant international research effort due to their reported superior mechanical properties compared to conventional alloys, such as excellent hardness and high temperature strength and stability. They have therefore excellent potential for nuclear applications provided they do not become active under irradiation.Various theoretical models based on ab initio techniques will be implemented to investigate mechanical and thermal properties and these will be compared to experiment. However the system sizes that can be studied using ab initio methods are necessarily small due to computing limitations and so a second aim of the project is to study larger systems through the use of multi scale modelling by linking the ab initio results with a classical potential formalism. This will allow the alloy behaviour under irradiation also to be investigated and the results compared with other more conventional materials.The project will concentrate on the investigation of reduced activation HEAs specifically those comprising of TiVZrTa and VWMoCr and TiVCrMnFe, which will be considered in a related experimental programme but the techniques that will be developed and used will have a general application to other complex alloys and therefore potentially wide use outside the nuclear area.

英国政府的政策是，核能在提供安全、低碳、废物产生最少的能源未来方面发挥着重要作用；例如，英国政府今年夏天发布的《核部门协议》文件将“以创新为主导的增长的长期愿景，为纳税人带来不断降低的发电成本和20%的退役成本”作为优先事项。2018年，英国约20%的电力来自核反应堆，对电能的需求很可能只会增加，例如通过运输电气化。短期内，可以利用小型模块化反应堆（SMR）和第三代技术来满足需求。开发用于下一代核反应堆的抗辐射合金将有助于维持和扩大英国建设先进发电厂的能力，并能够提供可靠的低碳能源。材料科学在 2016 年 EPSRC 裂变与聚变独立审查中被强调为关键挑战，该项目旨在利用先进的计算机建模和模拟来解决功能材料的挑战。因此，在该项目中，将开发高熵合金 (HEA) 原子模型，并使用该模型研究特定低活化（即它们不会在长时间内变得具有高放射性）HEA 的机械和热性能。 HEA 是一种新型合金，其中没有单一金属元素占主导地位，而是以几乎相等的原子比使用四种或多种元素。由于与传统合金相比，HEA 具有优异的机械性能，例如优异的硬度、高温强度和稳定性，因此目前 HEA 已成为国际研究的重要课题。因此，只要它们在辐照下不会变得活跃，它们就具有巨大的核应用潜力。将采用基于从头计算技术的各种理论模型来研究机械和热性能，并将这些模型与实验进行比较。然而，由于计算限制，可以使用从头计算方法研究的系统规模必然很小，因此该项目的第二个目标是通过将从头计算结果与经典潜在形式主义联系起来，通过使用多尺度建模来研究更大的系统。这将使合金在辐照下的行为也得到研究，并将结果与​​其他更传统的材料进行比较。该项目将集中于研究减少活化的 HEA，特别是那些由 TiVZrTa、VWMoCr 和 TiVCrMnFe 组成的 HEA，这些材料将在相关的实验计划中考虑，但将开发和使用的技术将普遍应用于其他复杂合金，因此可能在核领域之外广泛使用。

项目成果

Thermodynamics up to the melting point in a TaVCrW high entropy alloy: Systematic a b i n i t i o study aided by machine learning potentials

TaVCrW 高熵合金熔点的热力学：机器学习潜力辅助的系统化分析研究

• DOI: 10.1103/physrevb.105.214302
• 发表时间: 2022
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: Zhou Y

Design Principles of low-activation High Entropy Alloys

• DOI: 10.1016/j.jallcom.2022.164526
• 发表时间: 2022-03
• 期刊: Journal of Alloys and Compounds
• 影响因子: 6.2
• 作者: L. Tan;K. Ali;P. Ghosh;A. Arya;Ying-hua Zhou;Roger Smith;P. Goddard;D. Patel;H. Shahmir-H.-Shahmi