Nitriding of the iron-titanium phase: first-principles calculations based on experimental data

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Abstract

A fundamental understanding of the effect of nitriding, which is used to improve the mechanical properties of surfaces, is required to control the effect of nitriding. Modern methods of quantum mechanical modelling make it possible to carry out cost-effective and reliable studies of the mechanisms of nitriding effects on surfaces. In this paper, the effect of nitriding on the structure and mechanical properties of titanised steel using the FeTi model is studied on the basis of density functional theory calculations. Two cases of nitrogen presence in the Fe–Ti crystal are considered: uniform distribution and nitrogen clustering. On the basis of calculations of the formation energy and analysis of the population of crystal Hamilton orbitals, it is found that higher stability of FeTi is achieved at low nitrogen concentrations up to 5.4% when nitrogen atoms are uniformly distributed, whereas in the case of nitrogen clustering FeTi is more stable at higher nitrogen concentrations from 3.7% to 7.4%. The mechanical properties of nitrogen-containing FeTi suggest that Young's modulus and shear modulus increase with increasing nitrogen concentration up to 5.4%. The results obtained not only provide fundamental knowledge about the effect of nitriding of titanised iron-based steels, but also provide new knowledge necessary for planning experimental studies.

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About the authors

A. A. Kistanov

Metals and alloys under extreme conditions laboratory, Ufa University of Science and Technology

Email: elena.a.korznikova@gmail.com
Russian Federation, Ufa, 450076

A. Yu. Nazarov

Metals and alloys under extreme conditions laboratory, Ufa University of Science and Technology

Email: elena.a.korznikova@gmail.com
Russian Federation, Ufa, 450076

E. A. Korznikova

Metals and alloys under extreme conditions laboratory, Ufa University of Science and Technology; Mirnyi Polytechnic Institute, Branch of North-Eastern Federal University

Author for correspondence.
Email: elena.a.korznikova@gmail.com
Russian Federation, Ufa, 450076; Mirnyi, Republic of Sakha (Yakutia), 678170

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Supplementary files

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2. Fig. 1. Microstructure of titanium-coated alloy at different magnifications.

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3. Fig. 2. Elemental analysis data of the alloy microstructure obtained by the EDS method.

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4. Fig. 3. Scheme of point energy-dispersive analysis.

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5. Fig. 4. Results of X-ray structural analysis of the alloy.

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6. Fig. 5. Fe–Ti supercell containing uniformly distributed (upper panel) and clustered (lower panel) N with the concentration: 0% (a); 1.8% (b); 3.7% (c); 5.5% (d); 7.4% (d).

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7. Fig. 6. Average length of Fe–Ti, Fe–N and Ti–N bonds in a FeTi supercell containing uniformly distributed (a) and clustered (b) N.

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8. Fig. 7. Eform of a FeTi supercell containing uniformly distributed and clustered N with concentrations of 0, 1.8, 3.7, 5.5, 7.4%.

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9. Fig. 8. Bulk modulus and Young's modulus (a), shear modulus (b) of N-containing FeTi.

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10. Fig. 9. Poisson's ratio (a) and Pugh's ratio (b) of N-containing FeTi.

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11. Fig. 10. Calculated anisotropy indices AU (a), AB (b), AG (c) of nitrogen-containing FeTi.

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12. Fig. 11. Coefficients A{100}, A{010} and A{001} depending on the nitrogen concentration in FeTi.

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