FeAl合金的LFS势及点缺陷性能计算  

Construction of FeAl Alloy Long-range Finnis-Sinclair Potential and Calculation of Its Point Defect Properties

作　　者：刘艳侠[1] 韩光伟[2] 庞宝春 

机构地区：[1]辽宁大学物理学院,辽宁沈阳110036 [2]辽宁经济管理干部学院,辽宁沈阳110122 [3]渤海船舶重工有限责任公司,辽宁葫芦岛125004

出　　处：《辽宁大学学报（自然科学版）》2010年第1期1-4,共4页Journal of Liaoning University：Natural Sciences Edition

基　　金：辽宁省教育厅资助项目(2008221)

摘　　要：构建了Fe、Al及其合金的原子间Long-range Finnis-Sinclair(LFS)势,利用Fe、Al及其合金的晶格常数、结合能和体弹性模量等实验数据拟合了纯金属Fe、Al及合金FeAl的LFS势参数,从中选择一组最优参数.为了检验所构建的势在缺陷性能方面的表现,利用构建的纯金属及合金的原子间势计算了金属Fe、Al及合金FeAl的单空位形成能,结果表明,与Fe相关的单空位形成能的计算结果与实验结果及其他理论计算结果符合得很好.The interatomic potentials for the pure metal Fe, Al and FeAl alloy were constructed on the basis of the Long - range Finnis - Sinclair potential model proposed by Sutton and Chen. These potentials are fitted to experimental cohesive energy, lattice constant and bulk modulus of metal Fe, AI and FeA1 alloy, and a set of optimum parameter was selected for Fe, A1 and FeA1 alloy respectively. For testing the validity of poten- tials, the mono- vacancy formation energy of metal Fe、Al and FeAl alloy has been calculated. The results shown that, the calculated results of mono - vacancy formation energy related to Fe is agreed with the experi- mental results and other theoretical calculation.

关 键 词：Long—range Finnis—Sinclair势 单空位形成能 

分 类 号：TG113.25[金属学及工艺—物理冶金]