W对Co-Al-W合金相界强度影响的理论研究  

Theoretical Analysis on the Effect of W on the Phase Boundary Strength of Co-Al-W Alloy

作　　者：陈律[1,2] 刘逸众 任延岫 Chen Lü;Liu Yizhong;Ren Yanxiu(Aviation Electromechanical Equipment Maintenance Department,Changsha Aeronautical Vocational and Technical College;Hunan Aircraft Maintenance Engineering Technology Research Center)

机构地区：[1]长沙航空职业技术学院航空机电设备维修学院 [2]湖南省飞机维修工程技术研究中心

出　　处：《特种铸造及有色合金》2021年第10期1209-1214,共6页Special Casting & Nonferrous Alloys

基　　金：湖南省自然科学基金科教联合基金资助项目(2020JJ7076)。

摘　　要：基于第一性原理赝势平面波方法,研究了W掺杂γ-Co/γ′-Co_(3)Al相界前后其对电子分布与能态结构的变化。相界断裂功计算结果表明,W原子取代界面内γ′-Co_(3)Al相区中的Al原子可提高γ-Co/γ′-Co_(3)Al相界的断裂强度,而取代其他位置的Al原子或Co原子时,对其相界区域断裂强度的影响则不明显。进一步通过分析电子态密度与电子密度分布图发现,W的掺杂使其与最近邻Co原子间所产生的强烈电子相互作用,将引起相界区域层间原子成键相互作用增强,这是γ-Co/γ′-Co_(3)Al相界断裂强度得到提高的直接原因。The energetics and electronic structures of W doped γ-Co/γ′-Co_(3)Al interface region model were calculated by the first principles method based on plane-wave pseudopotential theory. The results demonstrate that the substitution of W atom for Al atom sited in γ-Co/γ′-Co_(3)Al interfaces can improve the rupture strength of the γ-Co/γ′-Co_(3)Al interface. However, the substitution of W atom for Al or Co atom in other place has little effect on the rupture strength of the phase boundary region. The analysis of electron densities of states(DOS) and the distributions of valence electron densities of γ-Co/γ′-Co_(3)Al interface indicate that the doping of W leads to the strong electron interaction between W and its nearest neighbor Co atoms, resulting in the enhancement of the interlayer atomic bonding interaction in the phase boundary region, which is the direct reason for the enhancement of the rupture strength of γ-Co/γ′-Co_(3)Al phase boundary.

关 键 词：γ-Co/γ′-Co_(3)Al相界 相界断裂功 W合金化 

分 类 号：TG132.333[一般工业技术—材料科学与工程]