奥氏体中Fe-C-Me晶胞原子杂化状态的确定

Determination of the hybridization states of atoms in Fe-C-Me unit cell of alloyed austenite

本文以一元合金奥氏体为研究对象,应用原子状态判定因子w来确定Fe-C-Me晶胞中各原子的杂化状态.分析结果表明,Fe-C-Me晶胞中FeC、Fef原子的杂化状态因Me原子的作用而与Fe-C晶胞中的FeC、Fef原子的杂化状态相比发生了改变,不同的Me原子使FeC、Fef原子的杂化状态发生改变的程度不同.在FeC-Cr晶胞中,Cr、FeC、Fef原子的杂化状态分别为A8(或A7)、B14和B15;在Fe-C-W晶胞中,W、FeC、Fef原子的杂化状态分别为C1(或C2)、B13和B14;在Fe-C-Si晶胞中,Si、FeC、Fef原子的杂化状态分别为A3(A1或C2)、B15和B16(或B17);而在Fe-C-Mn晶胞中,Mn、FeC、Fef原子的杂化状态则分别为C11、B14(或B13)和B15.

Atom state ascertainment factor ω is used to determine the hybridization states of atoms in Fe - C - Me unit cell of alloyed austenite. The calculation results show that the hybridization states of Fe^c and Fe^f atoms in Fe - C - Me unit cell are different from those in Fe - C unit cell because of the effect of Me atom. Different Me atoms make the hybridization states of Fe^c and Fe^f atoms change accordingly. The hybridization states of Cr, Fe^c and Fe^f atoms in Fe -C -Cr unit cell are A8 （or A7）, B14 and B15 ,while those of W, Fe^c and Fe^f atoms in Fe -C -W unit cell are C1 （or C2） , B13 and B14 ,respectively. The hybridization states of Si, Fe^c and Fe^f atoms in Fe -C -Si are A3 （A1 or A2）, B15 and B16（or B17）, respectively. As for Fe -C -Mn unit cell, the hybridization states of Mn, Fe^c and Fe^f atoms are C11, B14（or B13） and B15 respectively.