Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

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

Version 1 : Received: 8 December 2020 / Approved: 9 December 2020 / Online: 9 December 2020 (13:37:55 CET)

A peer-reviewed article of this Preprint also exists.

Wang, C.; Chen, W.; Xie, J. Effects of Transition Element Additions on the Interfacial Interaction and Electronic Structure of Al(111)/6H-SiC(0001) Interface: A First-Principles Study. Materials 2021, 14, 630. Wang, C.; Chen, W.; Xie, J. Effects of Transition Element Additions on the Interfacial Interaction and Electronic Structure of Al(111)/6H-SiC(0001) Interface: A First-Principles Study. Materials 2021, 14, 630.

Journal reference: Materials 2021, 14, 630
DOI: 10.3390/ma14030630

Abstract

In this work, effects of 20 transition element additives on the interfacial adhesion energy and electronic structure of Al (111)/6H-SiC (0001) interfaces have been studied by first principles method. For clean Al (111)/6H–SiC (0001) interfaces, both Si-terminated and C-terminated interfaces have covalent bond characteristics. The C-terminated interface has stronger 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.

Subject Areas

First principles; Metal/ceramic interfaces; Al matrix composite; Adhesion energy; Transition element additions

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