镍基高温合金晶界区稀土元素与杂质交互作用的电子理论研究  

Study on Electronic Theory of the Interaction between Rare Earth Elements and Impurities at Grain Boundaries in Ni-Base Superalloy

作　　者：周永军[1] 张国英[2] 

机构地区：[1]沈阳航空工业学院,辽宁沈阳110034 [2]沈阳师范大学,辽宁沈阳110034

出　　处：《稀有金属材料与工程》2007年第12期2160-2162,共3页Rare Metal Materials and Engineering

摘　　要：利用重合位置点阵模型(CSL)构造Ni∑5[100]/(210)大角度晶界模型。用Recursion方法计算了B,C,La,Y,Sc,P,S在晶界的环境敏感镶嵌能和B,C,La,Y,Sc在自由表面和晶界的隔离能。计算结果表明:B,C,La,Y,Sc具有较低环境敏感镶嵌能,趋于替代其它杂质,优先占据晶界位置,起到净化晶界的作用。B,C,La,Y,Sc在晶界的隔离能比自由表面低,说明它们更有利于偏聚在晶界而非表面,为韧性杂质。A model of large angle grain boundary in Ni was set up by using CSL model. The ESE and segregation energies of impurities for a large angle grain boundary in Ni were calculated by using Recursion method. The calculated results of EsE show that B, C, La, Y, Sc have lower ESE towerds GBs exists. They intend to replace the other impurities, occupy the sites of grain boundaries first to purify grain boundary. Calculations of segregation energies show that B, C, La, Y, Sc have the lower segregation energies on the grain boundary than those on the surface, it means that they are toughness impurities.

关 键 词：大角度晶界 Recursion方法 晶界隔离 

分 类 号：TG132.32[一般工业技术—材料科学与工程]