论文标题
应变对铁中B，C，N和O的稳定性的作用
Role of strain on the stability of B, C, N, and O in Iron
论文作者
论文摘要
通常，铁原子在铁中占用B，C，N和O等溶质原子的偏爱通常由溶质的大小和可用于溶质原子可占据的体积来解释。基于溶质原子的大小和职业位置可用空间的这种解释假设单独的失真决定了溶质原子的稳定性。使用第一原理密度函数理论（DFT），我们分别计算铁中溶质原子的失真能（DE）和电子结合能（EBE）。我们表明，电子结合决定了O而不是失真的相对稳定性。相反，B，C和N的相对稳定性取决于其在铁原子上施加的失真。对B原子的相对稳定性的贡献主要取决于失真。这表明B可以占据较大的区域，例如晶界。同样的实验表明在晶界和平面缺陷处分离B分离。这些结论不可能是从地层能量计算中得出的，这表明B在替代部位是稳定的。
The preference for the occupation of solute atoms like B, C, N, and O at various sites in iron is generally explained by the size of the solute and the volume available for the solute atoms to occupy. Such an explanation based on the size of solute atoms and available space at the occupation site assumes that distortion alone dictates the stability of solute atoms. Using first-principles density functional theory (DFT), we separately calculate the distortion energy (DE) and electronic binding energy (EBE) of solute atoms in iron. We show that electronic binding dictates the relative stability of O rather than distortion. In contrast, the relative stability of B, C, and N is dictated by the distortion it exerts on iron atoms. Contribution to the relative stability of B atoms is dictated mostly by distortion. It suggests that B could occupy a large volume region like grain boundaries. The same agrees with experiments indicating B segregates at grain boundaries and planar defects. Such conclusions could not have been drawn from the formation energy calculation, which shows that B is stable at the substitution site.
