论文部分内容阅读
基于离散变分Xα原子簇（DV－Xαcluster）方法的电子结构计算，研究了合金元素在Ll2结构Co3Ti中的有序行为在电子结构计算中考虑了合金原子周围的晶格弛豫，以原子簇的结合能为参数绘图，用两条平行直线将合金元素在亚点阵中的占位行为分为三类，在两线外侧的元素分别只占Co位（如Ni）或Ti位（如Sc，Y，Zr，Hf等），不受成分影响两线之间元素（如V，Cr，Mn，Cu，Pd等）的占位行为与基体的Ti／Co比和合金元素的含量有关预测了多元合金化时合金原子之间的占位竞争以及合金元素和基体的分步有序现象存在的可能性
Based on the calculation of the electronic structure of the discrete variational Xα cluster (DV-Xαcluster) method, the ordered behavior of the alloying elements in the Ll2 structure Co3Ti was studied. The lattice relaxation around the alloy atoms was considered in the electronic structure calculation. Can be plotted as a parameter. Two parallel lines can be used to classify the alloying elements in sub-lattices into three types. Elements on the two outer lines only occupy Co (such as Ni) or Ti (such as Sc , Y, Zr, Hf, etc.), regardless of the composition. The occupancy behavior of the elements (such as V, Cr, Mn, Cu, Pd etc.) between the two lines is related to the Ti / Co ratio of the matrix and the content of alloying elements Diverse competition among alloying atoms during multi-alloying and the possibility of the existence of stepwise ordering of alloying elements and matrix