论文标题
Mn隔离和旋律分解沿Fe-Mn合金中的脱位线的结合建模和实验表征
Combined modeling and experimental characterization of Mn segregation and spinodal decomposition along dislocation lines in Fe-Mn alloys
论文作者
论文摘要
通过建模和实验表征研究了由于分离和沿位错线的旋转分解而引起的Fe-Mn合金中的MN富集。为了模拟这些现象,采用了有限形成的微观相位场化学力学(MPFCM)和蒙特卡罗分子动力学(MCMD)。 MPFCM校准是使用MCMD中使用的相同Fe-MN基线电位以及Calphad数据进行的。将MN分离为沿直的螺钉和边缘位错以及位错环的MN分离的仿真结果与两种Fe-MN合金组成的原子探针断层扫描(APT)的表征结果进行了比较。与经典的伏特拉错理论相反,MPFCM和MCMD都预测了螺钉核中的非零静水应力场。比直边芯中的静液压应力要小得多,溶质分离要比边缘岩心的溶质差得多。另外,对于沿线旋转分解的开始,螺钉芯中的隔离量低于临界浓度的0.157。基于MPFCM的建模的结果表明,溶质失真和弹性能密度对浓度的依赖性的浓度依赖性具有最强的效果。 MPFCM预测的最大MN隔离到直缘脱位与APT结果非常吻合。与APT结果相比,FE-MN的MPFCM模型沿直线脱位线几乎没有变化或没有变化。如当前工作中错位循环的示例所示,由于位错特征的变化,沿线静水应力的变化确实会导致MN浓度的相应变化。然后,也可以沿着扭结或慢跑的位错线进行MN浓度的这种变化。
Mn enrichment at dislocations in Fe-Mn alloys due to segregation and spinodal decomposition along the dislocation line is studied via modeling and experimental characterization. To model these phenomena, both finite-deformation microscopic phase-field chemomechanics (MPFCM) and Monte Carlo molecular dynamics (MCMD) are employed. MPFCM calibration is carried out with the same Fe-Mn MEAM-based potential used in MCMD, as well as CALPHAD data. Simulation results for Mn segregation to, and spinodal decomposition along, straight screw and edge dislocations as well as dislocation loops, are compared with characterization results from atom probe tomography (APT) for two Fe-Mn alloy compositions. In contrast to classical Volterra dislocation theory, both MPFCM and MCMD predict a non-zero hydrostatic stress field in screw cores. Being of much smaller magnitude than the hydrostatic stress in straight edge cores, much less solute segregates to screw than to edge cores. In addition, the segregated amount in screw cores is below the critical concentration of 0.157 for the onset of spinodal decomposition along the line. Results from MPFCM-based modeling imply that the concentration dependence of the solute misfit distortion and resulting dependence of the elastic energy density on concentration have the strongest effect. The maximum amount of Mn segregating to straight edge dislocations predicted by MPFCM agrees well with APT results. The MPFCM model for Fe-Mn predicts little or no variation in Mn concentration along a straight dislocation line, in contrast to the APT results. As shown by the example of a dislocation loop in the current work, a change in the hydrostatic stress along the line due to changing character of dislocation does lead to a corresponding variation in Mn concentration. Such a variation in Mn concentration can also then be expected along a dislocation line with kinks or jogs.