First-principles study of stacking fault energies in Ni_3Al intermetallic alloys  

Ni_3Al合金层错能的第一性原理研究(英文)

作　　者：温玉锋[1] 孙坚[1] 黄健[1] 

机构地区：[1]上海交通大学材料科学与工程学院,上海200240

出　　处：《Transactions of Nonferrous Metals Society of China》2012年第3期661-664,共4页中国有色金属学报（英文版）

基　　金：Project(50871065) supported by the National Natural Science Foundation of China;Projects(08DJ1400402,09JC1407200,10DZ2290904) supported by the Science and Technology Committee of Shanghai Municipality,China

摘　　要：The first-principles method based on the projector augmented wave method within the generalized gradient approximation was employed to calculate the superlattice intrinsic stacking fault（SISF） and complex stacking fault（CSF） energies of the binary Ni3Al alloys with different Al contents and the ternary Ni3Al intermetallic alloys with addition of alloying elements,such as Pd,Pt,Ti,Mo,Ta,W and Re.The results show that the energies of SISF and CSF increase significantly with increase of Al contents in Ni3Al.Addition of Pd and Pt occupying the Ni sublattices does not change the SISF and CSF energies of Ni3Al markedly in comparison with the Ni-23.75Al alloy.While addition of alloying elements,such as Ti,Mo,Ta,W and Re,occupying the Al sublattices dramatically increases the SISF and CSF energies of Ni3Al.The results suggest that the energies of SISF and CSF are dependent both on the Al contents and on the site occupancy of the ternary alloying element in Ni3Al intermetallic alloys.采用第一性原理方法计算了不同Al含量二元Ni3Al合金以及添加Ti、Mo、Pd、Ta、W、Re和Pt等主要合金元素的三元Ni3Al合金的超内禀层错能和复杂层错能。结果表明:随着Al含量的增加,Ni3Al合金的超内禀层错能和复杂层错能显著升高;与Ni-23.75Al合金相比,占据Ni3Al中Ni亚点阵位置的合金元素Pd和Pt不改变合金的超内禀层错能和复杂层错能,而占据Ni3Al中Al亚点阵位置的合金元素Ti、Mo、Ta、W和Re则显著增大合金的超内禀层错能和复杂层错能。这表明Ni3Al金属间化合物的超内禀层错能和复杂层错能与合金中的Al含量以及添加合金元素的占位相关联。

关 键 词：NI3AL superlattice intrinsic stacking fault complex stacking fault alloying element FIRST-PRINCIPLES 

分 类 号：TG131[一般工业技术—材料科学与工程]