摘要
通过合金平均线膨胀系数,建立起与温度相关的合金价电子结构计算模型,对该模型的理论基础进行了分析,研究了Cu和钢中γFeC含碳奥氏体晶胞价电子结构与温度的相关性。结果表明,温度可以显著影响合金价电子结构,温度升高时,其晶格常数增加,原子向较低杂阶迁移,各键的共价电子对数nα及价电子结构中的相结构因子(nA、∑nc和FDC)均出现了不同程度的下降。
Based on the coefficient of linear expansion of alloy, a valence electron structure (VES) calculation model relating to temperature has been established. After analyzing the theoretical basis of the calculation model, the interrelationship of temperature and valence electron structure for copper and that for γ-Fe-C unit-cell were studied. The results show that temperature can influence on the VES remarkably. The lattice constant will increase with increasing temperature, however, hybridization states of atoms will go down. Moreover, the number of covalent electron pairs on the covalent bond (nα) and VES parameters (nA, ∑ nc, FCD) will fall to different degrees. The further investigation indicates that this model has good reliability and generality.
出处
《材料热处理学报》
EI
CAS
CSCD
北大核心
2005年第4期125-128,共4页
Transactions of Materials and Heat Treatment
基金
国家自然科学基金资助研究项目(50271009
50334010)
关键词
经验电子理论
价电子结构
温度依赖性
计算模型
Calculations
Copper
Electrons
Lattice constants
Solid solutions
Steel
Temperature
作者简介
宋月鹏（1971-），男，北京科技大学在读博士．山东农业大学机械与电子工程学院讲师，主要研究方向为金属材料热处理及其数值模拟，已发表论文13篇．电话：010-62348569，E-mail：ustbsong@tom．com
