Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5349018 | Applied Surface Science | 2015 | 7 Pages |
Abstract
The structural, adhesive, and electronic properties of α-W(1 1 0)/α-WC(0 0 0 1) interfaces are studied by first-principles calculation based on density functional theory (DFT). Six different W/WC interface geometries are considered in this study, including two terminations of WC(0 0 0 1) surface, and each of them involves three different stacking sequences. It is demonstrated that whatever stacking sequence is, the interfacial separations of C-terminated interfaces decrease after optimization, and the lateral movement of the interfacial W atoms will bring three nearest neighbor C atoms around it. Therefore, the C-terminated interfaces are stable geometries, and yield larger adhesion energy, Wad. Using several analytic techniques including charge density distribution and its difference, and density of states, we characterized the electronic properties and determined the interfacial bonding of W-terminated hollow-site interface to be of metallic nature while the interfacial bonding of C-terminated hollow-site interface to be of a mixed covalent-ionic nature.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Na Jin, Yanqing Yang, Xian Luo, Shuai Liu, Zhiyuan Xiao, Pengfei Guo, Bin Huang,