The mechanical and electronic properties of Al/TiC interfaces alloyed by Mg, Zn, Cu, Fe and Ti: First-principles study

Abstract

The adhesion and ductility of (100) and (110) Al/TiC interfaces alloyed by Mg, Zn, Cu, Fe, and Ti have been investigated using first-principles methods. Fe and Ti can enhance the adhesion of (100) and (110) interfaces. Mg and Zn have the opposite effect. Interfacial electronic structures have been created to analyze the changes of the work of adhesion. It is found that more charge is accumulated at interfaces alloyed by Fe and Ti compared with pure Al/TiC. There is also an obvious downward shift in the Fermi energy of Fe, Ti at the interface. Furthermore, the unstable stacking fault energies of the interfaces are calculated; the results demonstrate that the preferred slip direction is the direction for (100) and (110) Al/TiC. Based on the Rice criterion of ductility, the results predict that Mg, Fe, and Ti are promising candidates for improving the ductility of Al/TiC interfaces.

Insight into the Grain Refining Mechanism of Al–Ti–C and the Interfacial Properties between the Inoculants and Aluminum

“…To understand the interfacial properties and interaction mechanisms of Al/Al 3 Ti/TiC in depth, the electronic structure at the interface was analyzed using the charge density difference and DOS. The charge density difference is calculated by the following equation: [ 33 ] where , , and are the total charge density of the interface system, the adsorbed surface system, and the adsorbed Al, respectively. The charge density difference of Al/Al 3 Ti (top B) and Al/Al 3 Ti/TiC interfaces are shown in Figure 8 , with yellow representing charge aggregation and cyan representing charge loss.…”

“…[31] In the model to investigate the adsorption behavior of Al In previous studies, the pseudopotentials of bulk Al 3 Ti and TiC have been tested in agreement with other calculations and experiments. [33,34] Therefore, in the following calculations, the same pseudopotential PBE was used. For the slab model of single-phase adsorption, the number of atoms in the system is small, and the number of atomic layers is set to 15 based on the calculation experience.…”

“…To understand the interfacial properties and interaction mechanisms of Al/Al 3 Ti/TiC in depth, the electronic structure at the interface was analyzed using the charge density difference and DOS. The charge density difference is calculated by the following equation: [33] Figure 5. Adsorption model of Al 3 Ti and TiC.…”

Effects of Transition Element Additions on the Interfacial Interaction and Electronic Structure of Al(111)/6H-SiC(0001) Interface: A First-Principles Study

“…In recent decades, first-principles calculations based on density functional theory (DFT) have become one of the most powerful tools for studying metal-ceramic interfaces at atomic and even electronic levels [ 12 , 13 , 14 , 15 ]. It can give quantitatively the atomic and electronic structures at the interface and the influence of alloying elements on the stability of the interface [ 16 , 17 , 18 ]. The results show that strong covalent bonds can be formed at the metal-ceramic interface and the bonding strength of the interface can be improved by adding alloying elements to the metal matrix.…”

Effects of Transition Element Additions on the Mechanical and Electronic Structure Properties of Al (111)/6H-SiC (0001) Interface: A First Principles Study

“…In recent decades, the first-principles calculation based on density functional theory (DFT) has become one of the most extensively powerful tool to study the metal-ceramic interface information at atomic and even electronic levels [12][13][14][15]. It can accurately estimate atomic and electronic structures at the interface and the influence of alloying element on the stability of the interface [16][17][18]. The results show that strong covalent bonds can be formed at the metal-ceramic interface and the bonding strength of the interface can be improved by adding alloying elements to the metal matrix.…”