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

Abstract

In this work, the effects of 20 transition element additions on the interfacial adhesion energy and electronic structure of Al(111)/6H-SiC(0001) interfaces have been studied by the first-principles method. For pristine Al(111)/6H-SiC(0001) interfaces, both Si-terminated and C-terminated interfaces have covalent bond characteristics. The C-terminated interface has higher binding energy, which is mainly due to the stronger covalent bond formed by the larger charge transfer between C and Al. The results show that the introduction of many transition elements, such as 3d transitional group Mn, Fe, Co, Ni, Cu, Zn and 4d transitional group Tc, Ru, Rh, Pd, Ag, can improve the interfacial adhesion energy of the Si-terminated Al(111)/6H-SiC(0001) interface. However, for the C-terminated Al(111)/6H-SiC(0001) interface, only the addition of Co element can improve the interfacial adhesion energy. Bader charge analysis shows that the increase of interfacial binding energy is mainly attributed to more charge transfer.

Bonding Strength and Fracture Properties of Al (021)/Al2CuMg (001) Interface and Ag‐Doped Modification: A First‐Principles Study

“…[ 12 ] It has recently been discovered through academic study that doping components have a significant influence on the interface between precipitates and their matrix. Wang et al [ 13 ] found that adding 3 d and 4 d transitional group components to Si‐terminated Al/6 H‐SiC interface increases interfacial adhesion energy. The inclusion of rare‐earth elements improved tensile, creep, and wetting characteristics, according to the research by Wu et al [ 14 ] The fine intermetallic dispersion and lower interface energy between matrix and intermetallic increase the creep resistance of the Sn–Ag alloy.…”

First-Principle and Atomistic Modelling in Materials Science

“…The present Special Issue provides a collection of ten articles [1][2][3][4][5][6][7][8][9][10] and a letter [11] in which mainly DFT calculations are employed in order to investigate structural, electronic, mechanical and thermal properties. In these papers, well-established computational methods are used to study various properties of potentially promising new materials [3,4] as well as materials interfaces/grain boundaries and their effect on the mechanical behavior [8][9][10][11]. Reference [3] deals with properties of the P6 4 22-XP (X = Al, Ga, or In) polymorphs and in Reference [4] the Pnm2 1 phase of XN (X = Al, Ga, or In) is investigated.…”

“…In References [8] and [9], the focus is on the modification of mechanical properties by introducing foreign atoms at interfaces of iron-based alloys. The modification of the Al(111)/6H-Sic(0001) interface by several transition element atoms is systematically studied in Reference [10]. These results are very important for application of SiC particle reinforced Al-matrix composites.…”