{"title":"通过 MD 模拟深入研究纳米晶 Ni 和 FeCoCrNi 高熵合金在长时间辐照过程中缺陷的产生和积累","authors":"","doi":"10.1016/j.commatsci.2024.113341","DOIUrl":null,"url":null,"abstract":"<div><p>Because of remarkable irradiation resistance and mechanical properties, high entropy alloys (HEAs) are expected to be a candidate structural material in the next-generation nuclear power plants. Besides, the nano-crystalline (NC) materials also exhibit excellent radiation tolerance and good thermal stability. The NC-HEAs may have superior irradiation resistance than both NC and HEA materials. However, how the irradiation-resistant effects of HEAs and grain boundary (GB) jointly affect the irradiation damage evolution in NC HEAs is an interesting but rarely reported topic. Considering these, the present work investigated the irradiation defect production and accumulation characteristics in NC-HEA FeCoCrNi and NC-Ni by cascade overlapping simulations. The evolution of irradiation clusters within NC grains was quantitatively analyzed for the first time using a newly developed method. The results show that the irradiation defects produced in NC-HEA are more diminutive and uniformly distributed than those in NC-Ni with a similar irradiation dose despite the total number of survived point defects being very close in the two cases. Further investigation shows that such a better irradiation resistance of NC-HEA can be attributed to the synergy between the severe lattice distortion effect in HEAs and the interstitial sink effect of GBs in NC. The present study may provide some fundamental understanding of the irradiation defect evolution mechanisms for the novel HEAs that potentially serve as structural materials in advanced reactors.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2024-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"In-depth study of the production and accumulation of defects during prolonged irradiation of nano-crystalline Ni and FeCoCrNi high-entropy alloy through MD simulation\",\"authors\":\"\",\"doi\":\"10.1016/j.commatsci.2024.113341\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Because of remarkable irradiation resistance and mechanical properties, high entropy alloys (HEAs) are expected to be a candidate structural material in the next-generation nuclear power plants. Besides, the nano-crystalline (NC) materials also exhibit excellent radiation tolerance and good thermal stability. The NC-HEAs may have superior irradiation resistance than both NC and HEA materials. However, how the irradiation-resistant effects of HEAs and grain boundary (GB) jointly affect the irradiation damage evolution in NC HEAs is an interesting but rarely reported topic. Considering these, the present work investigated the irradiation defect production and accumulation characteristics in NC-HEA FeCoCrNi and NC-Ni by cascade overlapping simulations. The evolution of irradiation clusters within NC grains was quantitatively analyzed for the first time using a newly developed method. The results show that the irradiation defects produced in NC-HEA are more diminutive and uniformly distributed than those in NC-Ni with a similar irradiation dose despite the total number of survived point defects being very close in the two cases. Further investigation shows that such a better irradiation resistance of NC-HEA can be attributed to the synergy between the severe lattice distortion effect in HEAs and the interstitial sink effect of GBs in NC. The present study may provide some fundamental understanding of the irradiation defect evolution mechanisms for the novel HEAs that potentially serve as structural materials in advanced reactors.</p></div>\",\"PeriodicalId\":10650,\"journal\":{\"name\":\"Computational Materials Science\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2024-09-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational Materials Science\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0927025624005627\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Materials Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0927025624005627","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
摘要
高熵合金(HEAs)具有卓越的抗辐照性能和机械性能,有望成为下一代核电站的候选结构材料。此外,纳米晶(NC)材料还具有出色的耐辐射性和良好的热稳定性。与 NC 和 HEA 材料相比,NC-HEA 可能具有更强的抗辐照能力。然而,HEA 和晶界(GB)的抗辐照效应如何共同影响 NC HEA 的辐照损伤演变是一个有趣但鲜有报道的课题。有鉴于此,本研究通过级联叠加模拟研究了NC-HEA铁铬镍和NC-Ni中辐照缺陷的产生和累积特征。利用新开发的方法,首次定量分析了 NC 晶粒内辐照簇的演变。结果表明,在辐照剂量相似的情况下,NC-HEA 中产生的辐照缺陷比 NC-Ni 中产生的辐照缺陷更微小且分布更均匀,尽管两种情况下存活的点缺陷总数非常接近。进一步的研究表明,NC-HEA 的抗辐照性能之所以如此之好,是因为 HEA 中严重的晶格畸变效应与 NC 中 GB 的间隙沉降效应之间的协同作用。本研究可为新型 HEA 的辐照缺陷演化机制提供一些基本认识,这些新型 HEA 有可能成为先进反应堆的结构材料。
In-depth study of the production and accumulation of defects during prolonged irradiation of nano-crystalline Ni and FeCoCrNi high-entropy alloy through MD simulation
Because of remarkable irradiation resistance and mechanical properties, high entropy alloys (HEAs) are expected to be a candidate structural material in the next-generation nuclear power plants. Besides, the nano-crystalline (NC) materials also exhibit excellent radiation tolerance and good thermal stability. The NC-HEAs may have superior irradiation resistance than both NC and HEA materials. However, how the irradiation-resistant effects of HEAs and grain boundary (GB) jointly affect the irradiation damage evolution in NC HEAs is an interesting but rarely reported topic. Considering these, the present work investigated the irradiation defect production and accumulation characteristics in NC-HEA FeCoCrNi and NC-Ni by cascade overlapping simulations. The evolution of irradiation clusters within NC grains was quantitatively analyzed for the first time using a newly developed method. The results show that the irradiation defects produced in NC-HEA are more diminutive and uniformly distributed than those in NC-Ni with a similar irradiation dose despite the total number of survived point defects being very close in the two cases. Further investigation shows that such a better irradiation resistance of NC-HEA can be attributed to the synergy between the severe lattice distortion effect in HEAs and the interstitial sink effect of GBs in NC. The present study may provide some fundamental understanding of the irradiation defect evolution mechanisms for the novel HEAs that potentially serve as structural materials in advanced reactors.
期刊介绍:
The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.