多元合金钢中部分元素含量的理论计算  

Theoretical calculation of some alloy elements in multi-composition alloy steels

作　　者：戴玉梅[1] 马永庆[2] 戴玉洁[3] 张子刚[4] 

机构地区：[1]沈阳大学理学院,辽宁沈阳110044 [2]大连海事大学机电与材料工程学院,辽宁大连116026 [3]辽东学院信息技术学院,辽宁丹东118001 [4]装甲兵技术学院电子工程系,吉林长春130117

出　　处：《金属热处理》2009年第11期92-96,共5页Heat Treatment of Metals

基　　金：辽宁省教育厅高等学校科研项目(2009A520);沈阳大学博士科研启动基金(20212304)

摘　　要：利用量子化学从头计算方法、密度泛函理论的超软赝势方法和半经验原子间相互作用对势相结合,在计算偏聚结构晶胞结合能的基础上,选择偏聚晶胞组合处理方法,计算出高碳合金钢DM8钢、DM8A钢、DM8′钢及DM8A′钢马氏体基体原子间的结合能随C、Si、Ni含量变化的变化规律。得出:①DM8钢、DM8A钢、DM8′钢及DM8A′钢马氏体基体原子间的结合能随C、Si、Ni含量的增加呈逐渐增加的趋势;②Si含量比Ni含量的变化对马氏体基体强度影响大;③当其它元素含量都不变时,Si或Ni的含量在0.2%～0.6%,Ni含量对原子间的结合能影响高于Si,Si或Ni的含量在0.6%～0.8%,转换为Si含量对原子间的结合能影响高于Ni。这些结果为根据性能要求进行合金设计提供部分理论依据。The interatomie cohesive energy, as a function of contents of Si and Ni elements, of the martensite matrix of the high-carbon alloy steels DM8,DM8A,DM8′ and DM8A′, was calculated by the quantum chemistry ab initio （QCAB）calculation method, density functional theory with ultrasoft pseudopotential method, and semi-empirical interatomic pair potential. The method of segregation cell combination is chosen in the calculation, based on the calculation of segregation structure crystal cell. The results show that ：①The interatomic cohesive energy of DM8, DM8A, DM8′ and DM8A′ steels is strengthened gradually with increasing the content of C, Si and Ni element ;② The effect of the Si element content change on the strength of martensite matrix is higher than that of the Ni element content ; ③ When the content of Si or Ni is 0. 2% - 0. 6% ,the effect of Ni element content on interatomic cohesive energy is higher than that of Si element,but when the content of Si or Ni is 0. 6% -0. 8%, the effect of Si element content on interatomic cohesive energy is higher than that of Ni element. These results can apply for alloy steel design.

关 键 词：合金设计 元素含量 电子、原子层次 原子间结合能 

分 类 号：TG14[一般工业技术—材料科学与工程]