Liu, Sha, Gao, Yukui, Wang, Zhijie, Shi, Zhijun, Zhou, Yefei, Ren, Xuejun and Yang, Qingxiang
(2018)
Refinement effect of TiC on ferrite by molecular statics/dynamics simulations and first-principles calculations.
JOURNAL OF ALLOYS AND COMPOUNDS, 731.
pp. 822-830.
Abstract
The refinement mechanism of ferrite with TiC was investigated by molecular statics/dynamics and first-principles. Ferrite is simplified as bcc-Fe model in this paper. The lattice parameters of bcc-Fe and TiC were optimized firstly. The works of adhesion and interfacial energies of bcc-Fe/TiC interfaces were calculated by molecular statics. The interfacial electronic structures were analyzed by first-principles. The solid-liquid interfacial energy of bcc-Fe is calculated by molecular dynamics. Results show that lattice parameters of bcc-Fe and TiC are a = 2.87 Å and a = 4.42 Å respectively. According to atomic stacking modes, three kinds of bcc-Fe/TiC interfaces were constructed. Their works of adhesion are 4.13 J/m2 (type-1), 1.01 J/m2 (type-2) and 3.41 J/m2 (type-3). Their interfacial energies are 0.29 J/m2 (type-1), 3.41 J/m2 (type-2) and 1.02 J/m2 (type-3). The type-1 interface is combined by Fe[sbnd]C polar covalent/ionic bonds. Type-2 interface is combined by Fe[sbnd]Ti metallic bonds. Type-3 interface is combined by Fe[sbnd]C polar covalent/ionic bonds and Fe[sbnd]Ti metallic bonds. The solid-liquid interfacial energy of bcc-Fe is 0.36 J/m2. Based on the classical nucleation theory, the interfacial energy of type-1 interface is lower than the solid-liquid interfacial energy of bcc-Fe, which means TiC can act as the heterogeneous nucleus of bcc-Fe and thereby refines it.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Ferrite, TiC, Heterogeneous nucleus, Molecular dynamics, Molecular statics, First-principles |
| Depositing User: | Symplectic Admin |
| Date Deposited: | 23 Jan 2020 11:09 |
| Last Modified: | 19 Jan 2023 00:08 |
| DOI: | 10.1016/j.jallcom.2017.10.101 |
| Open Access URL: | http://researchonline.ljmu.ac.uk/id/eprint/8086/ |
| Related URLs: | |
| URI: | https://livrepository.liverpool.ac.uk/id/eprint/3071698 |
Dimensions
Dimensions
