Investigation on adhesion strength, stability and electronic properties of Ti/TiB2 interface by first-principles

被引：0

作者：

Xiong H. ^{[1
]}

Jiang P. ^{[1
]}

Du Z. ^{[2
]}

Chen C. ^{[2
]}

机构：

[1] School of Metallurgy and Chemical Engineering, Jiangxi University of Science and Technology, Ganzhou

[2] National Supercomputing Center in Shenzhen (Shenzhen Cloud Computing Center), Shenzhen

来源：

Kexue Tongbao/Chinese Science Bulletin | 2017年 / 62卷 / 15期

关键词：

First principles; Interfacial energy; Ti/TiB[!sub]2[!/sub] interface; Work of adhesion;

D O I：

10.1360/N972017-00120

中图分类号：

学科分类号：

摘要：

The adhesion strength between Ti and TiB2, commonly employed in wear-resistant and oxidation-resistant coatings, depends on their interfacial properties. However, it is difficult to clearly understand the interaction of the Ti/TiB2 interface at the atomic or even electronic scale through experimental methods. Therefore, the first-principles calculation has been employed to study the Ti/TiB2 interface in this article. First of all, properties of the Ti(0001) surface, TiB2(0001) surface, and Ti(00011)/TiB2(0001) interfaces were investigated by first-principles calculations based on density functional theory (DFT). Considering two termination and three possible sequences, six interface models were studied in this work. Additionally, the work of adhesion (Wad), interface energy (γint), and electronic structure of these interfaces were calculated. The results show that the calculated bulk properties of Ti and TiB2 are in good agreement with the experimental data and the values of other studies, indicating that the parameters used in our calculations are reliable. For the TiB2(0001), the B-terminated surface is less stable than the C-terminated one at low ΔμTi The surface energy of the B-terminated surface decreases with increasing ΔμTi, whereas the energy of the Ti-terminated surface increases. Consequently, the B-terminated surface is more stable when ΔμTi≥-1.27 eV/unit cell. The calculated Wad results indicate that both of Wad and interfacial separation (d0) are affected by the termination and stacking sequences. The Wad of the Ti/TiB2 interfaces with B termination is larger than that of the ones with Ti termination, which suggests that the stability and adhesion strength of the former are better than that of the latter. For the Ti/TiB2 interfaces with the same termination, the B-terminated hollow-stacked (BTH) interface and Ti-terminated hollow-stacked (TTC) interface are considered as the optimal ones. For the B-terminated interfaces, the Wad of the interfaces with same terminations follows the order: hollow site (HS)>center site (CS)>top site (TS), while the interfacial separation exhibits the opposite sequence. The reason could be that each interfacial B atom of TiB2(0001) side interact with three nearest-neighbor Ti atoms of Ti(0001) side in HS interface, which results in the strong interaction. While one interfacial B atom of TiB2(0001) side interact with only one nearest-neighbor Ti atom of Ti(0001) side in the CS and TS interface, leading to the relatively weak interaction. Moreover, the γint of the interfaces with B-termination follows the sequence: HS<CS<TS, showing that the stability of the HS interface is better than that of the CS and TS ones. This is consistent with the analysis of the Wad. In addition, for the entire range of Ti chemical potential, the BTH interface exhibits the smallest γint among the six different interfaces. Therefore, the BTH interface has the best stability and adhesion strength. The electron density, charge density difference and partial density of states (PDOS) indicate that the BTH interface primarily consists of Ti-B covalent bonds and Ti-Ti metallic bonds, and the Ti-B covalent bonds is mainly contributed from the hybridization between interfacial B 2p and Ti 3d orbitals. © 2017, Science Press. All right reserved.

引用

页码：1655 / 1661

页数：6

共 21 条

[1]

Li J.J., Zhao X.P., Tao Q., Et al., Characterization of TiB2 synthesized at high pressure and high temperature, Acta Phys Sin, 62, (2013)

[2]

Wang C.L., Yu B.H., Huo H.L., Et al., First principle study on the elastic and thermodynamic properties of TiB2 crystal under high temperature, Chin Phys B, 18, pp. 1248-1252, (2009)

[3]

Tang J., Mechanical and tribological properties of the TiC-TiB2 composite coating deposited on 40Cr-steel by electro spark deposition, Appl Surface Sci, 365, pp. 202-208, (2016)

[4]

Zhu H.B., Li H., Li Z.X., Plasma sprayed TiB2-Ni cermet coatings: Effect of feedstock characteristics on the microstructure and tribological performance, Surface Coat Technol, 235, pp. 620-627, (2013)

[5]

Wu Y.S., Zeng D.C., Liu Z.W., Et al., Microstructure and sliding wear behavior of nanostructured Ni60-TiB2 composite coating sprayed by HVOF technique, Surface Coat Technol, 206, pp. 1102-1108, (2011)

[6]

Wang X.B., Cai L.J., Yang Z.H., Et al., Selection of covering materials for synthesising fabrication of TiB2 based coating with PTA process, Surface Eng, 25, pp. 470-475, (2009)

[7]

Jinga V., Mateescu A.O., Cristea D., Et al., Compositional, morphological and mechanical investigations of monolayer type coatings obtained by standard and reactive magnetron sputtering from Ti, TiB2 and WC, Appl Surface Sci, 358, pp. 579-585, (2015)

[8]

Horlock A.J., McCartney D.G., Shipway P.H., Et al., Thermally sprayed Ni(Cr)-TiB2 coatings using powder produced by self-propagating high temperature synthesis: Microstructure and abrasive wear behaviour, Mater Sci Eng A, 336, pp. 88-98, (2002)

[9]

Ding H., Zhou G., Liu T., Et al., Biotribological properties of Ti/TiB2 multilayers in simulated body solution, Tribol Int, 89, pp. 62-66, (2015)

[10]

Baran O., Bidev F., Cicek H., Et al., Investigation of the friction and wear properties of Ti/TiB2/MoS2 graded-composite coatings deposited by CFUBMS under air and vacuum conditions, Surface Coat Technol, 260, pp. 310-315, (2014)

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