L12-Al3Zr/Al合金的界面行为、电子性质和微观力学性质

Interfacial Behavior, Electronic Properties, and Microme-chanics Properties of L12-Al3Zr/Al Alloy

摘要:

使用第一性原理模拟研究L1₂-Al₃Zr/Al合金的微力学、热力学和电学特性。计算结果显示，具有类体材料原子堆叠方式的界面具有最好的粘附性和最高的界面强度。在加工过程中，界面系统更倾向于在Al一侧发生解离。非驰豫拉伸测试结果表明，L1₂-Al₃Zr(001)/ Al(001)界面系统表现出最高的拉伸应力（16.78 GPa），而对于驰豫拉伸，L1₂-Al₃Zr(110)/Al(110)界面系统的拉伸应力最高（10.18 GPa）。此外，电子云密度和电子局域化函数表明界面上的原子形成了共价键和金属键。界面原子轨道的共振峰表明，界面Al和Zr原子产生了s-p-d或s-p杂化轨道。

Abstract:

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.