Fe-Cr-W合金内富Cr团簇形核析出动力学的原子动力学蒙特卡罗模拟

Atomic Kinetic Monte Carlo Simulation of Nucleation Kinetics of Cr-rich Clusters in Fe-Cr-W Alloy

  • 摘要: 低活化铁素体马氏体钢被认为是第四代堆及聚变反应堆候选结构材料之一。低活化铁素体马氏体钢以Fe-Cr为基体,W是其中重要的溶质元素。低温辐照脆化行为是限制低活化铁素体马氏体钢服役的重要问题之一。服役过程中析出的团簇因阻碍位错运动而引起材料硬化脆化。深入理解服役过程中团簇析出行为有助于认识低活化铁素体马氏体钢的低温辐照脆化问题。基于优化后的自主开发程序MIET_AKMC,利用原子动力学蒙特卡罗(atomic kinetic Monte Carlo, AKMC)方法研究了Fe-Cr(8%,10%,16%,20%)-W(1%,2%)合金在热老化条件下富Cr团簇形核析出动力学行为。结果表明,热老化后Cr原子析出形成富Cr的团簇,W仍保持固溶状态。Cr团簇析出分为形核、长大、粗化3个阶段。在团簇开始粗化时,团簇平均半径约(0.57±0.03) nm,且该值不受温度和Cr含量的影响。W会延迟团簇析出动力学过程,尤其是当Cr含量为10%时,延迟效果最明显,这是因为Cr含量为10%时,体系SRO参数绝对值达最大;W延迟效果得益于W与空位间较强的结合能(0.14 eV,空位与Cr结合能为0.06 eV)。从模拟结果可知,除已知的固溶强化外,W元素加入会通过延迟富Cr团簇析出从而有益于Fe-Cr钢性能,因为富Cr团簇会引起Fe-Cr合金硬化、脆化。

     

    Abstract: Low activation ferritic martensitic steel is considered as one of the candidate structural materials for the fourth generation reactor and fusion reactor. Low activation ferritic martensitic steel is based on Fe-Cr alloy, in which W is an important solute element. Irradiation embrittlement at low temperature is one of the important problems limiting the service of low-activation ferrite martensitic steels. The precipitated clusters during the service process cause hardening and embrittlement of the material due to the obstruction of dislocation movement by the precipitated clusters. An in-depth understanding of cluster precipitation behavior during service is helpful to understand the irradiation embrittlement of low-activation ferrite martensitic steels at low temperature. In order to simulate the precipitation kinetics of Fe-Cr alloy, by introducing composition-dependent pair potential, some improvements were made on the MIET_AKMC software developed by ourselves. The precipitation kinetics of coherent Cr-rich precipitates/clusters in Fe-Cr(8%, 10%, 16%, 20%)-W(0%, 1%, 2%) alloys during thermal ageing was simulated using the atomic kinetic Monte Carlo (AKMC) method. After thermal ageing, Cr precipitate into clusters to form Cr-rich precipitates/clusters, while W is still in a solid solution state. At the beginning of coarsening process, the radius of clusters, which was about (0.57±0.03) nm, was independent on simulation temperature and the initial Cr content in the box. The precipitation process of Cr cluster can be divided into three stages: nucleation, growth and coarsening. The Cr concentration in box and simulation temperature have an influence on the precipitation rate of Cr clusters. The presence of W can delay the precipitation kinetic process and the effect is most significant when Cr content is about 10%. This is due to that when Cr content is about 10%, the absolute value of the short-range order parameter for Fe-Cr has a maximum, quite independent of the composition and the temperature. The delay effect of W was related with the stronger binding energy between W and vacancy. For the binding energy between Cr and vacancy is 0.06 eV, while the binding energy between W and vacancy is 0.14 eV. From the simulation results, it can be deduced that W is benefit for materials performance, expect for solution strengthening, it can delay the precipitation process of Cr-rich clusters, which is harmful for materials performance.

     

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