辐照条件下Fe-Cu合金中富Cu析出相的临界形核尺寸和最小能量路径的弦方法计算
收稿日期: 2020-12-30
修回日期: 2021-06-18
网络出版日期: 2021-06-28
基金资助
国家自然科学基金项目(U1830124);国家自然科学基金项目(11705137);中国博士后科学基金项目(2019M663738);中国核工业集团有限公司领创科研项目
Calculation of Critical Nucleus Size and Minimum Energy Path of Cu-Riched Precipitates During Radiation in Fe-Cu Alloy Using String Method
Received date: 2020-12-30
Revised date: 2021-06-18
Online published: 2021-06-28
Supported by
National Natural Science Foundation of China(U1830124);National Natural Science Foundation of China(11705137);China Postdoctoral Science Foundation(2019M663738);Innovative Scientific Program of China National Nuclear Corporation
基于约束弦方法和相场理论,对辐照条件下Fe-Cu合金中富Cu析出相的临界形核尺寸和最小能量路径进行了计算,得到了不同温度和不同Cu含量的富Cu团簇的最小能量路径、临界形核半径、空位浓度场分布等参数。计算结果表明：温度和Cu含量对Fe-Cu二元合金中富Cu相的析出过程的能量路径和临界形核团簇尺寸有很大影响。温度是影响形核能量路径方向的主要因素,Cu含量是影响团簇生长速率的主要因素。温度越高,Cu含量越高,形核达到临界形核尺寸所需要的时间越短,所需要翻越的能量势垒越低。Cu元素浓度场的分布对辐照空位浓度的分布有很大的影响。在富Cu团簇中的空位浓度比Fe-Cu基体中更低,而且Cu浓度越高,空位的浓度越低。上述计算结果与实验结果基本一致。
刘续希 , 柳文波 , 李博岩 , 贺新福 , 杨朝曦 , 恽迪 . 辐照条件下Fe-Cu合金中富Cu析出相的临界形核尺寸和最小能量路径的弦方法计算[J]. 金属学报, 2022 , 58(7) : 943 -955 . DOI: 10.11900/0412.1961.2020.00531
As a pressure containment shell that supports all components in the nuclear reactor, reactor pressure vessel (RPV) is an irreplaceable core component during the whole life of nuclear power plant. Cu-riched particles precipitated in the early stage of radiation have significant effects on the mechanical property (such as radiation hardening and embrittlement) changes during the application of RPV steel. However, the Cu-riched precipitate with extremely small size (smaller than 2 nm) cannot be detected by the conventional experimental method, such as scanning electron microscope and transmission electron microscope. Hence, it is essential to calculate the critical nucleus size of Cu-riched precipitate under radiation in RPV steel. In this study, based on the constrained string method and phase-field theory, the critical nucleus size and minimum energy path of Cu-riched precipitate in Fe-Cu alloy under irradiation were calculated, and the minimum energy path, critical nucleus radius, and vacancy concentration distribution were also studied. The calculated results showed that both temperature and Cu concentration have a great influence on the energy path and critical nucleus cluster size of Cu-riched particles in Fe-Cu binary alloy. Temperature is the main factor influencing the energy path direction of the nucleus, while Cu concentration is the main factor influencing the growth rate of the nucleus radius. With the increase of temperature, the Cu concentration in the nucleus increases, while the time needed for the Cu-riched particles to reach its critical nucleus size decreases, and the energy barrier needed to be crossed also decreases. The distribution of Cu concentration also has a great influence on the distribution of vacancy during radiation. The vacancy concentration in the Cu-riched cluster is lower than that in the Fe-Cu matrix. The vacancy concentration decreased as the Cu concentration increased. The calculated results are consistent with the experimental results.
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