合金渗碳体稳定性研究

计算物理 ›› 2016, Vol. 33 ›› Issue (4): 467-476.

合金渗碳体稳定性研究

王红军¹, 刘宏玉^1,2, 卢建夺¹, 林冲¹, 徐红兵¹

1. 武汉科技大学理学院, 武汉 430065;
2. 冶金工业过程系统科学湖北省重点实验室, 武汉 430065

收稿日期:2015-07-02 修回日期:2015-11-09 出版日期:2016-07-25 发布日期:2016-07-25
通讯作者: 刘宏玉,E-mail:liuhongyu@wust.edu.cn
作者简介:王红军(1989-),男,硕士生,从事固体与分子经验电子理论及材料强韧化研究,E-mail:1244399074@qq.com
基金资助:
湖北省自然科学基金（2014CFB801）资助项目

A Study on Stability of Alloyed Cementite

WANG Hongjun¹, LIU Hongyu^1,2, LU Jianduo¹, LIN Chong¹, XU Hongbing¹

1. College of Science, Wuhan University of Science and Technology, Wuhan 430065, China;
2. Hubei Province Key Laboratory of Systems Science in Metallurgical Process, Wuhan 430065, China

Received:2015-07-02 Revised:2015-11-09 Online:2016-07-25 Published:2016-07-25

摘要/Abstract

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-Fe₃C）不同位置和数目的Fe¹、Fe²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Fe²比取代Fe¹稳定，Cr、Mo、W、V成对取代2、3或6、7位置的2个Fe²最稳定；合金渗碳体的稳定性按W、Cr、V、Mo、Mn的顺序递减.

关键词: 合金渗碳体, 稳定性, 晶格电子密度, 键能

Abstract: 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-Fe₃C 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.

Key words: alloyed cementite, stability, density of lattice electrons, bond energy

中图分类号:

王红军, 刘宏玉, 卢建夺, 林冲, 徐红兵. 合金渗碳体稳定性研究[J]. 计算物理, 2016, 33(4): 467-476.

WANG Hongjun, LIU Hongyu, LU Jianduo, LIN Chong, XU Hongbing. A Study on Stability of Alloyed Cementite[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2016, 33(4): 467-476.

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