高Co-Ni二次硬化钢的电子结构及合金化行为

ELECTRONIC STRUCTURE AND ALLOY BEHAVIORS OF HIGH Co-Ni SECONDARY HARDENED MARTENSITIC STEELS

在紧束缚框架下用Recursion方法计算了高Co Ni二次硬化钢的电子结构 ,替位和间隙固溶元素的局域态密度。通过总态密度的积分计算了体系的费米能及原子间相互作用的键级积分 ,讨论了替位和间隙固溶元素对合金钢物理性质的影响。

The electronic structure of high Ni Co secondary hardening martensitic steel has been investigated by the recursion method in the tight binding approximation. The local density of states(LDOS) of alloying elements in two kinds of structure (with carbon or without carbon) have been caculated. By the integration of the total density of states(TDOS), the Fermi energy of system, the bond order integral(BOI) between atoms are presented for alloying steel. On the basis of these results, the bonding characteristics, the physical properties as well as the influence of different alloying elements on physical properties of high Ni Co secondary hardening martensitic steel are discussed. [