The interfacial properties including interfacial energy, work of adhesion and electronic structure of Al(100)/Al₃Zr(100) were calculated by first-principle calculations based on the density functional theory. The seven layered Al(100) slab and nine layered Al₃Zr(100) slab were employed to construct the interface models. And six Al(100)/Al₃Zr(100) interfaces, including Top, Bridge and Center sites for the Al- and AlZr- terminations, were considered to study. The interfaces with center site stacking of both terminations are the most stable as they have the largest adhesion work (W_ad). The interfacial bonding characteristics is a combination of covalent and metallic bond for the AlZr-terminated center site interface, but only metallic for the Al-terminated center one. Under the whole range of ${\mu }_{Zr}^{slab}-{\mu }_{Zr}^{bulk}$, the interfacial energy of AlZr-terminated center interface is negative, which is much smaller than that of α-Al and its melt (0.15J/m²), indicating that Al₃Zr particle is an effective nucleant for α-Al primary grains.

基于密度泛函理论，通过第一性原理计算得出了Al（100）/ Al ₃ Zr（100）的界面能，包括界面能，粘附功和电子结构。采用七层Al（100）板和九层Al ₃ Zr（100）板构建界面模型。并考虑研究六个Al（100）/ Al ₃ Zr（100）界面，包括Al和AlZr终端的上，桥和中心部位。两个端子的中心部位堆叠在一起的接口最稳定，因为它们的粘合力最大（W _ad）。界面结合特性是AlZr终止的中心位点界面共价键和金属键的结合，而Al终止的中心位点界面仅是金属键。在整个范围内${\mu }_{ž\mathrm{[R}}^{s升\mathrm{一种}b}-{\mu }_{ž\mathrm{[R}}^{bü升ķ}$，AlZr终止的中心界面的界面能为负，远小于α- Al及其熔体的界面能（0.15J / m ²），表明Al ₃ Zr颗粒是α- Al初生晶粒的有效成核剂。。