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Elastic properties of eta carbide (η-Fe2C) from ab initio calculations: application to cryogenically treated gear steel

Lookup NU author(s): Dr Adrian OilaORCiD, Chi Lung, Professor Steve BullORCiD



This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License (CC BY-NC 4.0).


The elastic properties of η-Fe2C (eta carbide) have been determined from ab initio density functional theory calculations using the generalized gradient approximation. The isotropic polycrystalline elastic modulus of η-Fe2C has been calculated as the average of anisotropic single-crystal elastic constants determined from the ab initio simulations. The calculated polycrystalline elastic modulus was used to compute the elastic modulus of a case carburised gear steel subjected to shallow cryogenic treatment (SCT) and deep cryogenic treatment (DCT). This value was then compared with experimental values obtained from nanoindentation. The results confirmed that the changes in elastic modulus observed in the DCT steel can be attributed to the precipitation of η-Fe2C . No changes in hardness have been observed between the SCT steel and the DCT steel. These data were then used to assess the surface contact fatigue behaviour of the SCT and DCT steels tested under elastohydrodynamic lubrication conditions.

Publication metadata

Author(s): Oila A, Lung C, Bull S

Publication type: Article

Publication status: Published

Journal: Journal of Materials Science

Year: 2014

Volume: 49

Issue: 5

Pages: 2383-2390

Print publication date: 01/03/2014

Online publication date: 13/12/2013

Acceptance date: 02/12/2013

Date deposited: 18/09/2015

ISSN (print): 0022-2461

ISSN (electronic): 1573-4803

Publisher: Springer


DOI: 10.1007/s10853-013-7942-0


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