The influence of interstitial distribution on phase stability and properties of hexagonal ε-Fe6Cx, ε-Fe6Ny and ε-Fe6CxNy phases: A first-principles calculation

S. L. Shang; A. J. Böttger; Z. K. Liu

doi:10.1016/j.actamat.2007.10.018

The influence of interstitial distribution on phase stability and properties of hexagonal ε-Fe₆C_x, ε-Fe₆N_y and ε-Fe₆C_xN_y phases: A first-principles calculation

S. L. Shang, A. J. Böttger, Z. K. Liu

Research output: Contribution to journal › Article › peer-review

22 Scopus citations

Abstract

By using the first-principles projector-augmented wave method, the phase stability together with the bulk modulus and magnetic moment have been investigated in binary and ternary interstitial phases ε-Fe₆C_x, ε-Fe₆N_y and ε-Fe₆C_xN_y (x, y = 0, 1, 2, 3 and x + y ≤ 3) with a hexagonal structure. The predicted bulk modulus and volume of the ε phases increase with increasing the interstitial content, while the calculated magnetic moment decreases. The present work indicates that the longer the distance between the interstitial atoms, the lower the energy of the ε phases, i.e. the interaction between the interstitial atoms is of repulsive nature. The presently predicted phase stability of the ε-Fe₆C_xN_y phases provides helpful insights into understanding the processes occurring during carbonitriding in steel and the further development of magnetic (carbo)nitrides.

Original language	English (US)
Pages (from-to)	719-725
Number of pages	7
Journal	Acta Materialia
Volume	56
Issue number	4
DOIs	https://doi.org/10.1016/j.actamat.2007.10.018
State	Published - Feb 2008

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Polymers and Plastics
Metals and Alloys

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10.1016/j.actamat.2007.10.018

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title = "The influence of interstitial distribution on phase stability and properties of hexagonal ε-Fe6Cx, ε-Fe6Ny and ε-Fe6CxNy phases: A first-principles calculation",

abstract = "By using the first-principles projector-augmented wave method, the phase stability together with the bulk modulus and magnetic moment have been investigated in binary and ternary interstitial phases ε-Fe6Cx, ε-Fe6Ny and ε-Fe6CxNy (x, y = 0, 1, 2, 3 and x + y ≤ 3) with a hexagonal structure. The predicted bulk modulus and volume of the ε phases increase with increasing the interstitial content, while the calculated magnetic moment decreases. The present work indicates that the longer the distance between the interstitial atoms, the lower the energy of the ε phases, i.e. the interaction between the interstitial atoms is of repulsive nature. The presently predicted phase stability of the ε-Fe6CxNy phases provides helpful insights into understanding the processes occurring during carbonitriding in steel and the further development of magnetic (carbo)nitrides.",

author = "Shang, {S. L.} and B{\"o}ttger, {A. J.} and Liu, {Z. K.}",

note = "Funding Information: The authors gratefully acknowledge the Foundation for Fundamental Research of Matter (FOM) and the Netherlands Institute of Metals Research (NIMR) for their financial support. First-principles calculations were carried out in part using the resources of the National Computing Facilities Foundation (NCF) in the Netherlands and in part using the resources of the National Energy Research Scientific Computing Center (NERSC) supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231.",

year = "2008",

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doi = "10.1016/j.actamat.2007.10.018",

language = "English (US)",

volume = "56",

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journal = "Acta Materialia",

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T2 - A first-principles calculation

AU - Shang, S. L.

AU - Böttger, A. J.

AU - Liu, Z. K.

N1 - Funding Information: The authors gratefully acknowledge the Foundation for Fundamental Research of Matter (FOM) and the Netherlands Institute of Metals Research (NIMR) for their financial support. First-principles calculations were carried out in part using the resources of the National Computing Facilities Foundation (NCF) in the Netherlands and in part using the resources of the National Energy Research Scientific Computing Center (NERSC) supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231.

PY - 2008/2

Y1 - 2008/2

N2 - By using the first-principles projector-augmented wave method, the phase stability together with the bulk modulus and magnetic moment have been investigated in binary and ternary interstitial phases ε-Fe6Cx, ε-Fe6Ny and ε-Fe6CxNy (x, y = 0, 1, 2, 3 and x + y ≤ 3) with a hexagonal structure. The predicted bulk modulus and volume of the ε phases increase with increasing the interstitial content, while the calculated magnetic moment decreases. The present work indicates that the longer the distance between the interstitial atoms, the lower the energy of the ε phases, i.e. the interaction between the interstitial atoms is of repulsive nature. The presently predicted phase stability of the ε-Fe6CxNy phases provides helpful insights into understanding the processes occurring during carbonitriding in steel and the further development of magnetic (carbo)nitrides.

AB - By using the first-principles projector-augmented wave method, the phase stability together with the bulk modulus and magnetic moment have been investigated in binary and ternary interstitial phases ε-Fe6Cx, ε-Fe6Ny and ε-Fe6CxNy (x, y = 0, 1, 2, 3 and x + y ≤ 3) with a hexagonal structure. The predicted bulk modulus and volume of the ε phases increase with increasing the interstitial content, while the calculated magnetic moment decreases. The present work indicates that the longer the distance between the interstitial atoms, the lower the energy of the ε phases, i.e. the interaction between the interstitial atoms is of repulsive nature. The presently predicted phase stability of the ε-Fe6CxNy phases provides helpful insights into understanding the processes occurring during carbonitriding in steel and the further development of magnetic (carbo)nitrides.

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The influence of interstitial distribution on phase stability and properties of hexagonal ε-Fe₆C_x, ε-Fe₆N_y and ε-Fe₆C_xN_y phases: A first-principles calculation

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