W元素对γ-Ni/γ′-Ni3Al相界断裂功影响的理论计算  

Theoretical calculation of the influence of W element on the rupture work of γ-Ni/γ’-Ni3Al phase interface

作　　者：陈律[1,2] 李敏 CHEN Lü;LI Min(Aviation Electromechanical Equipment Maintenance Department,Airfore Aviation Repair Institute of Technology,Changsha 410124,China;Aviation Electromechanical Equipment Maintenance Department,Changsha Aeronautical Vocational and Technical College,Changsha 410124,China)

机构地区：[1]空军航空维修技术学院航空机电设备维修学院,湖南长沙410124 [2]长沙航空职业技术学院航空机电设备维修学院,湖南长沙410124

出　　处：《兵器材料科学与工程》2020年第4期99-103,共5页Ordnance Material Science and Engineering

基　　金：湖南省自然科学基金科教联合基金(2017JJ5057)。

摘　　要：运用第一性原理赝势平面波方法考察W原子掺杂γ-Ni/γ′-Ni3Al相界后对相界区域能态与断裂层间电子态密度结构的变化,比较分析合金化元素W分别占据相界区域不同亚点阵位时对其相界断裂强度的影响。结果表明:W原子存在于γ-Ni相区靠近相界附近的Ni原子位以及相界界面上时,不利于其相界强度提高;而当W原子进入γ′-Ni3Al相区,可提高γ-Ni/γ′-Ni3Al相界的断裂强度,其中以取代γ′-Ni3Al相区相界附近(003)γ′原子层上的Ni原子位最有利。γ-Ni/γ′-Ni3Al相界断裂区相邻原子层间电子成键特性变化佐证了断裂功的计算结果。The regional energy states and electronic structures ofγ-Ni/γ’-Ni3Al phase interface doped with W atom werecalculated by the first principles method based on pseudo-potential plane-wave method.The influence of alloying element Woccupied different subpoints in the phase interface on the fracture strength of phase boundary was analyzed.The results show thatthe fracture strength of interfaces is not improved when W atoms in theγ-Ni phase region near theγ-Ni/γ’-Ni3Al interface or atthe interface.However,the fracture strength ofγ-Ni/γ’-Ni3Al phase interface can be improved when W atom entersγ’-Ni3Alphase region,especially the W atom replace the Ni atom of(003)γ’layer near theγ-Ni/γ’-Ni3Al phase interface in theγ’-Ni3Al phase region.The variation of the electron density of states of the adjacent atoms in the fracture region forγ-Ni/γ’-Ni3Alphase boundary supports the calculation results of the rupture work.

关 键 词：γ-Ni/γ′-Ni3Al相界 W合金化 赝势平面波方法 断裂功 

分 类 号：TG132.33[一般工业技术—材料科学与工程]