2-Al3Zr/Al合金的微力學(xué)、熱力學(xué)和電學(xué)特性。計(jì)算結(jié)果顯示，具有類體材料原子堆疊方式的界面具有最好的粘附性和最高的界面強(qiáng)度。在加工過程中，界面系統(tǒng)更傾向于在Al一側(cè)發(fā)生解離。非馳豫拉伸測(cè)試結(jié)果表明，L12-Al3Zr(001)/ Al(001)界面系統(tǒng)表現(xiàn)出最高的拉伸應(yīng)力（16.78 GPa），而對(duì)于馳豫拉伸，L12-Al3Zr(110)/Al(110)界面系統(tǒng)的拉伸應(yīng)力最高（10.18 GPa）。此外，電子云密度和電子局域化函數(shù)表明界面上的原子形成了共價(jià)鍵和金屬鍵。界面原子軌道的共振峰表明，界面Al和Zr原子產(chǎn)生了s-p-d或s-p雜化軌道。;First-principles simulations were conducted to investigate the micromechanics, thermodynamic, and electrical characteristics of L12-Al3Zr/Al alloy. The computional results show that the interface with bulk-like atomic organization possesses excellent adhesion and the highest interface strength. During the machining process, the interface system preferentially fails at the Al side. According to the non-relaxation tensile test results, the L12-Al3Zr(001)/Al(001) interface system has the highest tensile stress (16.78 GPa). However, after the relaxation tensile test, the L12-Al3Zr(110)/Al(110) interface system has the highest tensile stress (10.18 GPa). Additionally, covalent and metallic bonds are generated between the atoms at interface based on the differential charge density and electronic localized function. The formants of interfacial atom orbitals show that the Al and Zr interface atoms have s-p-d or s-p hybridized orbitals."/>