Interfacial properties and electron structure of Al/B4C interface: A first-principle study

International Conference on Nuclear Chemistry

December 08-09, 2016 San Antonio, USA

Yajiang Xian, Ruizhi Qiu, Xin Wang and Pengcheng Zhang

Science and Technology on Surface Physics and Chemistry Laboratory, PR China
China Academy of Engineering Physics, PR China

Posters & Accepted Abstracts: J Nucl Med Radiat Ther

Abstract :

This research aims at investigating the structural, mechanical and electronic properties of the Al (111)/B4C (0001) interface by first-principles calculations. This model geometry Al (111)/B4C (0001) is chosen because the close-packed planes of Al and B4C have the (111) and (0001) orientation, respectively, and the lattice mismatch is only ~2.1%. Among four B4C (0001) surfaces with different terminations, our calculation of surface free energies predicted that C-terminated B4C (0001) surface is the most stable one. Relaxed atomic geometries, the work of adhesion and interfacial free energies were calculated for three C-terminated B4C (0001)/Al (111) interfaces with different stacking sequences (top-site, hollow-site and bridge-site). Results reveal that the relaxed top-site (hollow-site-like) Al/B4C interface has the best adhesion force and also be the most stable. The interfacial electron structure including charge density difference, Bader charge and density of states (DOS) is analyzed to determine the nature of metal/carbide bonding and we find the formation of AleC bond and possibly the formation of Al4C3 in the interface.

Biography :

Email: xianyajiang@caep.cn