Facial reconstruction

Search LJMU Research Online

Browse Repository | Browse E-Theses

Mechanism of Y2O3 as heterogeneous nucleus of TiC in hypereutectic Fe- Cr-C-Ti-Y2O3 coating: first principle calculation and experiment research

Ren, XJ and Shi, Z and Liu, S and Gao, Y and Zhou, Y and Xing, X and Yang, Q (2017) Mechanism of Y2O3 as heterogeneous nucleus of TiC in hypereutectic Fe- Cr-C-Ti-Y2O3 coating: first principle calculation and experiment research. Materials Today Communications, 13. pp. 80-91. ISSN 2352-4928

[img] Text
Mechanism_of_Y2O3_as_heterogeneous_nucleus_of_TiC_in_hypereutectic_Fe- Cr-C-Ti-Y2O3_coating_first_principle_calculation_and_experiment_research.pdf - Accepted Version
Restricted to Repository staff only until 21 September 2019.
Available under License Creative Commons Attribution Non-commercial No Derivatives.

Download (1MB)

Abstract

The lattice misfit between Y2O3 and TiC low index faces was calculated by the Bramfitt two-dimensional lattice misfit theory in this work. The interface electronic structure, adhesive work and interfacial energy of Y2O3 (111)/TiC(110) interfaces were calculated by the first principles method. The interfacial bonding characters were analyzed by the interface charge density, electron density difference and mulliken populations. The microstructure of the hypereutectic Fe-Cr-C-Ti-Y2O3 coating was observed by field emission scanning electron microscopy (FESEM) and transmission electron microscopy (TEM). The calculational results show that, the lattice misfit of Y2O3(111)/TiC(110) interface is 8.6%, which meets that Y2O3 acts as medium effective heterogeneous nucleus of TiC. Four interface models have been constructed according to the surficial termination situations and interfacial atomic stacking modes, in which O-TiC2 interface is most stable. Its interface adhesive work is the largest (6.07 J/m2) and its interfacial energy is the smallest (−1.22 J/m2). And its interfacial bonding is a mixture of polar covalent, metallic and electrovalent bonds, which proves that Y2O3 and TiC can form a stable interface. The experimental results show that, Y2O3 particle exists in the core of the flower-like TiC particle in the hypereutectic Fe-Cr-C-Ti-Y2O3 coating and they are combined tightly, which proves that Y2O3 can act as the heterogeneous nucleus of TiC.

Item Type: Article
Subjects: T Technology > TK Electrical engineering. Electronics. Nuclear engineering
Divisions: Maritime and Mechanical Engineering
Publisher: Elsevier
Date Deposited: 16 Oct 2017 11:12
Last Modified: 16 Oct 2017 11:12
DOI or Identification number: 10.1016/j.mtcomm.2017.09.002
URI: http://researchonline.ljmu.ac.uk/id/eprint/7361

Actions (login required)

View Item View Item