论文标题
BCC铁中边缘位错弹性场中隔离形成的动力学
Kinetics of segregation formation in elastic field of edge dislocation in bcc iron
论文作者
论文摘要
我们研究了通过计算机仿真方法在弹性领域中杂质原子重新分布的动力学。一项工作包括几个阶段。首先是使用改良的分子静态方法对沿[100]方向的汉堡矢量进行模拟核心结构的模拟。第二个是获得确定菌株张量成分对扩散系数基质的对角线元件以及BCC铁中碳原子通量的方程中的对角线元件的影响的系数。第三阶段与通过没有缺陷的晶体中的分子动力学方法对碳原子的扩散特征进行建模有关。第四阶段和最后阶段使用有关我们在第一阶段获得的原子结构的数据，以及在第二阶段和第三阶段中计算出的特征，是对间质原子隔离的形成的模拟，该模拟基于求解扩散方程，该方程考虑了由错位产生的弹性变形。开发模型的复合物用于分析隔离形成的动力学。 3D图说明了在某些温度下不同时间位错时间质原子的分布。
We study the kinetics of the redistribution of impurity atoms in the elastic fields of dislocations by computer simulation methods. A work consists of several stages. The first is the simulation of a dislocation core structure with a Burgers vector along [100] direction by using the modified molecular static method. The second is obtaining the coefficients that determine the influence of the components of the strain tensor on the diagonal elements of the matrix of diffusion coefficients and in the equations for fluxes of carbon atoms in bcc iron. The third stage is associated with modeling the diffusion characteristics of carbon atoms by the method of molecular dynamics in a crystal without defects. The fourth and final stage uses the data about atomic structure that we obtained at first stage, as well as the characteristics calculated in the second and third, is a simulation of the formation of segregations of interstitial atoms, which is based on solving diffusion equations that take into account the elastic deformations created by the dislocation. The complex of developed models is used to analyze the kinetics of segregation formation. 3D graphs illustrate the distribution of interstitial atoms in the vicinity of a dislocation for different times at certain temperatures.
