Enhancing adhesion of M7C3/α-Fe interface in hypereutectic Fe-Cr-C alloys via Y doping: Experiments and first-principles

He, Y, Wang, J, Liu, S, Shi, Z, He, Q, Ren, X ORCID: 0000-0001-6132-1228, Guo, J and Yang, Q (2025) Enhancing adhesion of M7C3/α-Fe interface in hypereutectic Fe-Cr-C alloys via Y doping: Experiments and first-principles. Materials Characterization, 230. p. 115655. ISSN 1044-5803

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Abstract

The hypereutectic Fe-Cr-C alloys fail prematurely as the primary M7C3 carbide peel off from the matrix, shortening their service life. In this work, the microstructural features of Fe-Cr-C and Fe-Cr-C-Y alloys were analyzed via optical microscopy and high-resolution transmission electron microscopy, the latter providing insights into carbide morphology and elemental distribution. To complement experimental observations, first-principles calculations were used to assess the impact of Y doping on the adhesion work, interfacial stability, and electronic performances of the M7C3//α-Fe interface. Experimental results demonstrate that Y addition reduces the dimensions of primary M7C3 carbides and enhances their size uniformity. Computational modeling identifies three interfacial configurations of Fesingle bondFe, Crsingle bondFe, and Csingle bondFe at the α-Fe(111)//Fe3Cr4C3(1010) interface. Among these, the Crsingle bondFe configuration shows the highest thermodynamic stability, explicitly state the interfacial adhesion work (1.654 J/m2) and interfacial energy (−1.630 J/m2). Two Y-doped models of this interface (Cr-FeI and Cr-FeII) were further examined. The Cr-FeII system displays a more extensive electron accumulation zone and greater interfacial adhesion strength than Cr-FeI. Therefore, Y doping improves the adhesion characteristics between M7C3 carbides and α-Fe matrix, providing a novel strategy for developing advanced Fe-Cr-C alloys with enhanced durability.

Item Type:	Article
Uncontrolled Keywords:	40 Engineering; 4016 Materials Engineering; 0912 Materials Engineering; 0913 Mechanical Engineering; Materials; 4016 Materials engineering; 4017 Mechanical engineering
Subjects:	T Technology > TA Engineering (General). Civil engineering (General)
Divisions:	Engineering
Publisher:	Elsevier BV
Date of acceptance:	9 October 2025
Date Deposited:	06 Nov 2025 11:28
Last Modified:	06 Nov 2025 11:30
DOI or ID number:	10.1016/j.matchar.2025.115655
URI:	https://researchonline.ljmu.ac.uk/id/eprint/27502

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