合金元素對(duì)Cu/γ-Fe界面特性影響的第一性原理研究

合金元素對(duì)Cu/γ-Fe界面特性影響的第一性原理研究First-principles study of effects of alloying elements on Cu/γ-Fe interfacial properties

采用基于密度泛函理論的第一性原理方法，計(jì)算合金原子在Cu/γ-Fe界面不同點(diǎn)陣位置的置換能，確定合金元素在Cu/γ-Fe界面模型的占位。通過(guò)對(duì)晶格錯(cuò)配度、界面結(jié)合能、界面能和電子結(jié)構(gòu)的計(jì)算分析合金元素對(duì)Cu/γ-Fe界面特性的影響。計(jì)算結(jié)果表明：合金元素B、Si、P、Al、Zr使界面結(jié)合能增大，增強(qiáng)Cu/γ-Fe界面穩(wěn)定性；B、Si、P等11種合金元素則會(huì)使界面能降低，有利于γ-Fe的時(shí)效析出形核。因此，B、Si、P、Al、Zr可以促進(jìn)γ-Fe的析出，同時(shí)形成穩(wěn)定的γ-Fe相。通過(guò)合金原子相對(duì)體積、晶格錯(cuò)配度和差分電荷密度的計(jì)算，分析合金元素的作用機(jī)制。

The substitutional energies of alloying atoms at different interface sites were calculated by first-principles method based on density functional theory, which gives the most favorable sites of alloying atoms. The lattice misfits, work of adhesion, interfacial energy and electronic structure were calculated to analyze the effects of alloying elements on Cu/γ-Fe interfacial properties. The results show that alloying elements B, Si, P, Al, Zr can improve the stability of Cu/γ-Fe interface by increasing the work of adhesion, while eleven kinds of alloying elements such as B, Si, P etc. reduce the interfacial energy, which is beneficial to the nucleation of γ-Fe. Therefore, B, Si, P, Al, Zr may accelerate the precipitation and form stable γ-Fe phase. The solute volumes of alloying atoms, lattice misfits and charge density difference explain well on the working mechanisms of the alloying elements.

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