TY - JOUR
T1 - Atomic structures and electronic properties of interfaces between aluminum and carbides/nitrides
T2 - A first-principles study
AU - Lin, Zijun
AU - Peng, Xianghe
AU - Fu, Tao
AU - Zhao, Yinbo
AU - Feng, Chao
AU - Huang, Cheng
AU - Wang, Zhongchang
N1 - Publisher Copyright:
© 2017 Elsevier B.V.
PY - 2017/5/1
Y1 - 2017/5/1
N2 - We perform a first-principles investigation of the atomic structures and electronic properties of interfaces between aluminum and four kinds of ceramics, TiC, TiN, VC and VN, under three orientations (001), (110) and (111). We find that the stable interfaces are those with bonding between Al atom and metalloid C (or N) atom, which is attributed to the overlap of p states of Al and d states of metalloid atoms at Femi level forming covalent components. Among the interfaces with the three orientations, the (111) interfaces are found to possess the largest adhesion energy in that the stacking of atoms follows intrinsic atomic distribution and this interfacial bonding is relatively strong. It is also found that the interfaces between Al and metal carbides (TiC and VC) are more stable than those between Al and metal nitrides (TiN and VN).
AB - We perform a first-principles investigation of the atomic structures and electronic properties of interfaces between aluminum and four kinds of ceramics, TiC, TiN, VC and VN, under three orientations (001), (110) and (111). We find that the stable interfaces are those with bonding between Al atom and metalloid C (or N) atom, which is attributed to the overlap of p states of Al and d states of metalloid atoms at Femi level forming covalent components. Among the interfaces with the three orientations, the (111) interfaces are found to possess the largest adhesion energy in that the stacking of atoms follows intrinsic atomic distribution and this interfacial bonding is relatively strong. It is also found that the interfaces between Al and metal carbides (TiC and VC) are more stable than those between Al and metal nitrides (TiN and VN).
KW - Adhesion energy
KW - Atomic structure
KW - Electronic properties
KW - First-principles calculation
KW - Metal/ceramic interface
UR - https://www.scopus.com/pages/publications/85011357061
U2 - 10.1016/j.physe.2017.01.025
DO - 10.1016/j.physe.2017.01.025
M3 - 文章
AN - SCOPUS:85011357061
SN - 1386-9477
VL - 89
SP - 15
EP - 20
JO - Physica E: Low-Dimensional Systems and Nanostructures
JF - Physica E: Low-Dimensional Systems and Nanostructures
ER -