石进, 胡丽娟, 贾璐萌, 易涛, 姚美意. Zr-Nb合金初级辐照损伤中Nb调控机制的分子动力学研究[J]. 金属学报, DOI: 10.11900/0412.1961.2025.00273.

摘要 相关文章 Metrics 全文: PDF(1005 KB)   摘要: 锆合金是压水堆燃料包壳的核心关键材料，其初级辐照损伤行为直接关系到反应堆的服役安全性；然而，目前锆合金中Nb元素对这一损伤行为的原子尺度调控机制仍有待明确。本工作采用分子动力学模拟方法，系统研究了Zr-xNb (x = 0.0、0.5、1.0、2.5，原子分数，%)单晶合金在不同初级碰撞原子(PKA)入射方向及在不同体系温度条件下的初级辐照损伤特征。结果表明，PKA入射方向对Frenkel缺陷对数量以及离位原子数量的影响小于1%；随体系温度升高，空位/间隙团簇尺寸呈先增大后减小的非单调变化；间隙原子Nb (INb)比例远高于合金初始Nb含量，且合金初始Nb含量的增加可显著削弱间隙原子扩散的各向异性。当Nb含量为0.5%时，合金中间隙团簇尺寸增长最为明显，当Nb含量增至1.0%时，Nb的钉扎效应增强使团簇尺寸略有下降；同时随Nb含量增加，空位团簇构型由三维金字塔结构逐渐演变为二维基面型，间隙原子扩散各向异性显著减弱，有效抑制了棱柱面上间隙<a>型纳米团簇的生长，最终提升Zr-Nb合金的抗辐照生长能力。 关键词 ： 锆合金,  Nb,  分子动力学,  初级辐照损伤     Abstract：Zr alloys represent the key material employed in the fabrication of fuel cladding for pressurized water reactors. The primary irradiation damage behavior displayed by the alloys exerts a direct influence on the operational safety of the reactors. However, the atomic-scale regulatory mechanism of Nb in this behavior remains to be elucidated. Therefore, this study employs molecular dynamics method to examine the primary irradiation damage characteristics of Zr-xNb (x = 0.0, 0.5, 1.0, 2.5; atomic fraction, %) single-crystal alloys with various primary knock-on atom (PKA) incident crystallographic directions and system temperatures. The findings suggest that the impact of the PKA incident direction on the total number of Frenkel pairs and displaced atoms is less than 1%. However, the PKA incident direction has been shown to considerably alter the proportional distribution of Nb vacancies. As the system temperature increases, the size of vacancy and interstitial clusters displays a non-monotonic variation, initially increasing and then decreasing. At 573 K, which is the typical service temperature of nuclear reactor cladding materials, there is a heightened propensity for coalescence, as evidenced by a high tendency for such processes to occur. The proportion of interstitial Nb atoms is notably higher than the nominal Nb content of the alloy. Additionally, increasing the Nb content markedly weakens the anisotropy of interstitial atom diffusion. With respect to Nb concentration, the size of interstitial clusters is maximized at 0.5%Nb; however, at 1.0%Nb, the augmented pinning effect of Nb results in a slight reduction in cluster size. The three-dimensional pyramidal structures characteristic of these systems simultaneously undergoes a transition to a two-dimensional basal-plane structure, accompanied by a notable weakening of the anisotropy of interstitial diffusion. This effect suppresses the growth of interstitial <a>-type nanoclusters on the prismatic planes and ultimately enhances the irradiation growth resistance of Zr-Nb alloys. This study clarifies the underlying mechanisms of primary irradiation damage in Zr-Nb alloys, thereby providing a theoretical foundation at the atomic scale for enhancing the irradiation resistance of these materials. Key words： Zirconium alloy    Niobium    Molecular dynamics    Primary irradiation damage 收稿日期: 2025-09-16      基金资助:国家重点研发计划项目(No.2022YFB1902402) 服务 把本文推荐给朋友 加入引用管理器 E-mail Alert RSS 作者相关文章 石进 胡丽娟 贾璐萌 易涛 姚美意 44.8K 链接本文: https://www.ams.org.cn/CN/Y0/V/I/0 [1] 刘永康, 陆媛媛, 杨英, 刘兴光, 郑军, 张世宏. 耐腐蚀磨损CrN/NbN涂层的沉积机制及缺陷控制[J]. 金属学报, 2026, 62(4): 649-668. [2] 江国龙, 周霞. 超声辅助下Mg/Mg-Zn-Al钎焊界面行为的分子动力学模拟[J]. 金属学报, 2026, 62(2): 372-382. [3] 杨旭, 杨振文, 王颖, 李会军, 李永兵. 超声冲击制备梯度纳米结构Zr-4合金低温扩散连接界面组织与力学性能[J]. 金属学报, 2026, 62(1): 159-172. [4] 袁航, 张燕云, 王聪. 第一性原理分子动力学研究MnO对埋弧焊剂导电机制的影响[J]. 金属学报, 2026, 62(1): 191-202. [5] 谢昂, 陈胜虎, 姜海昌, 戎利建. Nb含量和均质化处理对奥氏体不锈钢铸态组织和力学性能的影响[J]. 金属学报, 2025, 61(7): 1035-1048. [6] 王小齐, 张金虎, 郭辉, 李学雄, 许海生, 柏春光, 徐东生, 杨锐. 锆合金氧化膜中相变与裂纹演化的相场模拟[J]. 金属学报, 2025, 61(7): 1082-1092. [7] 刘子儒, 郭乾应, 张虹雨, 刘永长. V添加对Ti2AlNb合金组织演变及硬度的影响[J]. 金属学报, 2025, 61(6): 848-856. [8] 周婷婷, 赵福祺, 周洪强, 张凤国, 殷建伟. 含He泡液态金属铝的动态拉伸断裂机制与损伤模型[J]. 金属学报, 2025, 61(4): 643-652. [9] 吴炀, 谢昂, 陈胜虎, 姜海昌, 戎利建. 含Nb奥氏体不锈钢中NbC的液态Pb-Bi共晶腐蚀行为及其对氧化层形成的影响[J]. 金属学报, 2025, 61(2): 287-296. [10] 王书成, 彭平. Al液滴等温结晶的形核特征分析[J]. 金属学报, 2025, 61(12): 1925-1932. [11] 王子彧, 陈志勇, 王新, 王清江. Ti2AlNb薄板的织构及其对拉伸性能各向异性的影响[J]. 金属学报, 2025, 61(11): 1625-1637. [12] 俞强, 徐诗彤, 张佳楠, 姚美意, 胡丽娟, 谢耀平, 周邦新. Zr-0.75Sn-0.35Fe-0.15Cr-xNb合金在高温空气/蒸汽混合气氛中的氧化行为[J]. 金属学报, 2025, 61(11): 1689-1702. [13] 公维佳, 梁森茂, 张敬翊, 李时磊, 孙勇, 李中奎, 李金山. 冷却速率对锆合金氢化物析出的影响[J]. 金属学报, 2024, 60(9): 1155-1164. [14] 高瞻, 张泽荣, 程军胜, 王秋良. Nb3Sn超导线材中Ta层的去除及腐蚀机理[J]. 金属学报, 2024, 60(7): 968-976. [15] 柏智文, 丁志刚, 周爱龙, 侯怀宇, 刘伟, 刘峰. α-Fe单晶拉伸变形热-动力学的分子动力学模拟[J]. 金属学报, 2024, 60(6): 848-856. Viewed Full text Abstract Cited   Shared      Discussed