【摘要】 应用余氏理论计算了 2 0℃～ 70 0℃不同温度下αFe -Me、Fe -C和Fe -C-Me单元的价电子结构 ,并根据价电子结构分析了 1 2Cr1MoV钢中Cr、Mo、V等合金元素对Fe的自扩散和C的扩散能力的影响。分析发现 ,Mo对Fe的自扩散抑制作用显著 ,V能加剧自扩散 ,Cr的作用则不明显。合金元素和C的结合力比Fe与C的结合力强 ,对C的扩散有一定抑制作用 ,而且V的作用最大 ,Mo次之 ,Cr的作用最小更多还原

【Abstract】 The valence electron structures of αFe-Me?Fe-C and Fe-C-Me structure units from 20?℃ to 700?℃ were calculated according to the empirical theory of solids and molecules.Based on the level of valence electron structures,the effect of alloying elements,such as Cr,Mo,and V,on the self-diffusion of iron and the diffusion of carbon in 12Cr1MoV were analyzed.The study showed that the inhibition effect of molybdenum on the self-diffusion of iron.was remarkable while chromium was less,but vanadium aggravated the self-diffusion of iron.The bonding forces between alloying elements and carbon were stronger than those between iron and carbon,resulting in the inhibition effect of alloying elements on the diffusion of carbon.Among the three alloying elements the effect of vanadium was the strongest,and the effect of molybdenum was stronger than that of chromium.更多还原