论文标题
纳米类动物附近原子结构的多尺度模拟以及对BCC铁和铝中空隙表面元件的转移速率的评估
Multiscale simulation of atomic structure in the vicinity of nanovoids and evaluation of the shifting rates of the void surface elements in bcc iron and aluminum
论文作者
论文摘要
我们使用分子静态的新变体模拟不同大小纳米类动物附近的结构，其中纳米类动物附近的原子结构以及定义放置在主计算细胞中弹性连续性中的原子位移的参数以自相稳定的方式确定。然后，我们建模不同晶体学平面表面的结构。接下来，获得了位于空隙表面正常的空隙表面元件转移速率的动力学方程。这些方程式考虑了空缺通量对应变和晶体学平面的表面能的依赖性。在下一部分中，我们将获得的表达式和仿真结果应用来计算不同晶体学方向的空隙表面元素的变化速率。 BCC和FCC金属的不同晶体学方向的位移速率差异很大，在<100>方向上，它们大大低于其他方向。
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in elastic continuum around main computation cell are determined in a self-consistent manner. Then we model structure of the surface of different crystallographic planes. Next, the kinetic equations for shifting rate of void surface elements located normal to the void surface are obtained. These equations take into account the dependence of the vacancy flux on strain and the surface energies of the crystallographic planes. In the next section, we apply the obtained expressions and simulation results to calculate the shifting rates of void surface elements for different crystallographic directions. Rates of displacements in different crystallographic directions for bcc and fcc metals differ significantly, and for the <100> direction they are greatly lower than for other directions.
