Ab-Initio Studies of the Micromechanics and Interfacial Behavior of Al3Y|fcc-Al

In this paper, an Ab-initio study was employed to the properties of interfaces Al3Y|Al. The interface strength, shear structural stability, electronic density, bonding characteristics, stacking fault energy, and plasticity were all investigated. with style ABab or CBAcba has greatest strength. Al3Y(111)|Al(111) highest tensile stress 13.39 GPa for rigid stretching; 9.39 relaxation stretching. stretching process, is prone break on Al3Y side. However, Al3Y(010)|Al(010) Al3Y(110)|Al(110) systems tend fracture at Al side, respectively. Moreover, differential charge electron localization function, partial density states (PDOS) demonstrate newly formed chemical bonds interface, by s-p s-p-d hybrid orbitals. According Rice ratio stress, these found be plastic best plasticity. This significant because are advanced structure materials, which can potentially used in automobile aeronautical fields, even some special industries.