Radiation-induced segregation in W-Re: from kinetic Monte Carlo simulations to atom probe tomography experiments
Radiation-induced segregation in W-Re: from kinetic Monte Carlo simulations to atom probe tomography experiments
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DOI：
10.1140/epjb/e2019-100244-y
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发表时间：
2019-10
期刊：
影响因子：
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通讯作者：
M. J. Lloyd;R. Abernethy;D. Armstrong;P. Bagot;M. Moody;E. Martínez;D. Nguyen-Manh
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文献类型：
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作者：
M. J. Lloyd;R. Abernethy;D. Armstrong;P. Bagot;M. Moody;E. Martínez;D. Nguyen-Manh
一个可行的核聚变电站依赖于能够承受高温运行和高中子剂量联合作用的等离子体表面材料的发展。在本研究中，我们重点关注最有希望的候选材料W。Re是主要的转化产物，并已被证明通过团簇形成和沉淀导致脆性，其在w中的溶解度低于预测极限。我们使用动力学蒙特卡罗模型研究其背后的机制，该模型实现在随机平行粒子动力学模拟器（SPPARKS）代码中，并使用间隙和空位型缺陷的成对能量模型进行参数化。通过在模拟池中引入点缺陷沉，我们观察到富Re团簇的形成，其浓度与离子辐照实验中观察到的浓度相似。我们还利用原子探针断层扫描（APT）对离子注入模型W-Re合金进行了计算。在APT和KMC模拟中均观察到稀土与晶界的偏析。图形抽象
AbstractA viable fusion power station is reliant on the development of plasma facing materials that can withstand the combined effects of high temperature operation and high neutron doses. In this study we focus on W, the most promising candidate material. Re is the primary transmutation product and has been shown to induce embrittlement through cluster formation and precipitation below its predicted solubility limit in W. We investigate the mechanism behind this using a kinetic Monte Carlo model, implemented into Stochastic Parallel PARticle Kinetic Simulator (SPPARKS) code and parameterised with a pairwise energy model for both interstitial and vacancy type defects. By introducing point defect sinks into our simulation cell, we observe the formation of Re rich clusters which have a concentration similar to that observed in ion irradiation experiments. We also compliment our computational work with atom probe tomography (APT) of ion implanted, model W-Re alloys. The segregation of Re to grain boundaries is observed in both our APT and KMC simulations.Graphical abstract