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Refinement effect of TiC on ferrite by molecular statics/dynamics simulations and first-principles calculations

Liu, S, Gao, Y, Wang, Z, Shi, Z, Zhou, Y, Ren, X and Yang, Q (2017) Refinement effect of TiC on ferrite by molecular statics/dynamics simulations and first-principles calculations. Journal of Alloys and Compounds, 731. pp. 822-830. ISSN 0925-8388

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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 FeC polar covalent/ionic bonds. Type-2 interface is combined by FeTi metallic bonds. Type-3 interface is combined by FeC polar covalent/ionic bonds and FeTi 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: 0912 Materials Engineering, 0914 Resources Engineering And Extractive Metallurgy, 0204 Condensed Matter Physics
Subjects: T Technology > TJ Mechanical engineering and machinery
T Technology > TK Electrical engineering. Electronics. Nuclear engineering
Divisions: Maritime and Mechanical Engineering
Publisher: Elsevier
Related URLs:
Date Deposited: 21 Feb 2018 11:16
Last Modified: 21 Feb 2018 11:16
DOI or Identification number: 10.1016/j.jallcom.2017.10.101
URI: http://researchonline.ljmu.ac.uk/id/eprint/8086

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