(1. 湖南大學(xué) 材料科學(xué)與工程學(xué)院，長(zhǎng)沙 410082；2. 長(zhǎng)沙航空職業(yè)技術(shù)學(xué)院 航空裝備工程系，長(zhǎng)沙 410124)
摘 要: 采用第一原理贗勢(shì)平面波方法計(jì)算了Ru合金化前后g -Ni/g ′-Ni3Al相界的電子與能態(tài)結(jié)構(gòu)，并比較強(qiáng)化元素Ru分別占據(jù)不同亞點(diǎn)陣位時(shí)對(duì)相界斷裂強(qiáng)度的影響。結(jié)果表明：Ru置換Ni/Ni3Al 相界區(qū)域中的Ni或Al原子，都可明顯提高Ni/Ni3Al相界的斷裂強(qiáng)度；尤其以Ru置換g -Ni/g ′-Ni3Al相界界面層的Al原子時(shí)，對(duì)相界的強(qiáng)化效果最好。電子態(tài)密度與電子密度分布圖的分析結(jié)果顯示：Ru合金化對(duì)g -Ni/g ′-Ni3Al相界的強(qiáng)化可歸因于Ru與其最近鄰Ni原子間強(qiáng)烈的電子相互作用引起的相界區(qū)域?qū)娱g原子價(jià)鍵強(qiáng)度的增強(qiáng)。
關(guān)鍵字: -Ni/ -Ni3Al相界；合金化效應(yīng)；第一原理計(jì)算；斷裂功
（1. School of Materials Science and Engineering, Hunan University, Changsha 410082, China;2. Department of Aeronautical Equipment Engineering, Changsha Aeronautical Vocational and Technical College,Changsha 410124, China）
Abstract:Using the first principles plane-wave pseudopotential method, the energetic and electronic structure of Ni/Ni3Al interface with Ru addition were calculated. The Griffith rupture works W of Ni/Ni3Al interface with Ru addition demonstrate that the substitution of Ru atom for either Ni atom or Al atom is profitable to improve the rupture strength of the interface. Among which the replacement of Ru for Al at the Ni/Ni3Al interfacial layer is the best. The analysis of electron densities of states (DOS) and the distributions of valence electron densities of Ni/Ni3Al interface reveal that the electronic interaction between the first nearest neighbor (FNN) Ru-Ni atoms is stronger than that between FNN Ni-Al atoms, and the overlapping electron numbers within the interlayer on the Ni/Ni3Al interface with Ru addition increase, compared with the interface without Ru addition. The strengthening effect of Ru on the rupture strength of -Ni/ ′-Ni3Al interface can be attributed to the enhancement of the interlayer bonding, which is induced by the strong interaction between the Ru-Ni atoms.
Key words: -Ni/ -Ni3Al interface; alloying effect; first-principle calculation; rupture work
