Title :
First-principle study of V-Si-N nanocomposite thin film structure
Author :
Jia, Hui-ling ; Liu, Xue-jie
Author_Institution :
Institute of Mechanical Engineering, Inner Mongolia University of Sciences and Technology, Baotou, China
Abstract :
First-principles pseudopotential method based on density functional theory have been used to calculate total energy and lattice constant of VN lattice supercell, which optimizes the structural model of VN lattice. Where Si atoms diffuse into VN lattice is studied. The calculated results reveal that Si atoms transfer to the VN lattice boundary or occupy the V atom sites when V-Si-N nanocomposite thin film is in the stable state.
Keywords :
Coatings; Films; Lattices; Physics; Silicon; Surface morphology; Tin; First Principle; nanocomposite film; site occupancy;
Conference_Titel :
Information Science and Engineering (ICISE), 2010 2nd International Conference on
Conference_Location :
Hangzhou, China
Print_ISBN :
978-1-4244-7616-9
DOI :
10.1109/ICISE.2010.5690194
