摘要
依据固体与分子经验电子理论,建立"实际晶胞模型",采用统计法计算合金元素M(Cr、V、W、Mo、Mn)取代渗碳体(θ-Fe_3C)不同位置和数目的 Fe^1、Fe^2后的价电子结构.定义稳定性因子P并讨论分析不同位置、数目和类型的Fe原子被M取代后,P的变化规律.结果表明:晶格电子密度、原子键对称性和键能,对稳定性有重要影响;M取代Fe^2比取代Fe^1稳定,Cr、Mo、W、V成对取代2、3或6、7位置的2个Fe^2最稳定;合金渗碳体的稳定性按W、Cr、V、Mo、Mn的顺序递减.
With empirical electronic theory of solids and molecules （EET）, actual model for unit cell of cementite was built. A statistical method was applied to compute valence electron structure （ VES） of cementite of θ-Fe3 C with specified number of Fe atoms substituted by alloyed atom of M（ Cr, V, W, Mo, Mn） . By definition stability factor, stability of alloyed cementite with different type, number and site of Fe atoms substituted were calculated and analysized. It shows that density of lattice electron, symmetry of bonds and bond energy have great influence on stability of alloyed cementite. It is more stable as M substitutes for Fe2 than Fe1 . Alloyed cementite is the most stable as Cr, Mo, W and V substitutes for 2 atoms of Fe2 at sites of No. 2 and 3 or No. 6 and 7. Stability of alloyed cementite decreases in order of W, Cr, V, Mo and Mn.
作者
王红军
刘宏玉
卢建夺
林冲
徐红兵
WANG Hongjun LIU Hongyu LU Jianduo LIN Chong XU Hongbing(College of Science, Wuhan University of Science and Technology, Wuhan 430065, China Hubei Province Key Laboratory of Systems Science in Metallurgical Process, Wuhan 430065, China)
出处
《计算物理》
CSCD
北大核心
2016年第4期467-476,共10页
Chinese Journal of Computational Physics
基金
湖北省自然科学基金(2014CFB801)资助项目
关键词
合金渗碳体
稳定性
晶格电子密度
键能
alloyed cementite
stability
density of lattice electrons
bond energy
