Stability and structures of the CFCC-TmC phases: a first-principles study

C Fang; MA van Huis; HW Zandbergen

doi:10.1016/j.commatsci.2011.07.017

Stability and structures of the CFCC-TmC phases: a first-principles study

C Fang, MA van Huis, HW Zandbergen

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

25 Citations (Scopus)

Abstract

The eta-1-M(6)C, gamma-M(23)C(6), and pi-M(11)C(2) phases (M = Cr, Mn and Fe) have complex cubic lattices with lattice parameters of approximately 1.0 nm. They belong to the CFCC-TmC family (complex face-centered cubic transition metal carbides), display a rich variety of crystal structures, and play in important role in iron alloys and steels. Here we show that first-principles calculations predict high stability for the gamma-M(23)C(6) and eta-M(6)C phases, and instability for the pi-M(11)C(2) phases, taking into account various compositional and structural possibilities. The calculations also show a wide variety in magnetic properties. The Cr-containing phases were found to be non-magnetic and the Fe-phases to be ferromagnetic, while the Mn-containing phases were found to be either ferrimagnetic or non-magnetic. Details of the local atomic structures, and the formation and stability of these precipitates in alloys are discussed.

Original language	English
Pages (from-to)	146-150
Number of pages	5
Journal	Computational Materials Science
Volume	51
Issue number	1
DOIs	https://doi.org/10.1016/j.commatsci.2011.07.017
Publication status	Published - 2012

Access to Document

10.1016/j.commatsci.2011.07.017

Cite this

@article{fec81a55b125489180a1c6ca4c37aec1,

title = "Stability and structures of the CFCC-TmC phases: a first-principles study",

abstract = "The eta-1-M(6)C, gamma-M(23)C(6), and pi-M(11)C(2) phases (M = Cr, Mn and Fe) have complex cubic lattices with lattice parameters of approximately 1.0 nm. They belong to the CFCC-TmC family (complex face-centered cubic transition metal carbides), display a rich variety of crystal structures, and play in important role in iron alloys and steels. Here we show that first-principles calculations predict high stability for the gamma-M(23)C(6) and eta-M(6)C phases, and instability for the pi-M(11)C(2) phases, taking into account various compositional and structural possibilities. The calculations also show a wide variety in magnetic properties. The Cr-containing phases were found to be non-magnetic and the Fe-phases to be ferromagnetic, while the Mn-containing phases were found to be either ferrimagnetic or non-magnetic. Details of the local atomic structures, and the formation and stability of these precipitates in alloys are discussed.",

author = "C Fang and {van Huis}, MA and HW Zandbergen",

year = "2012",

doi = "10.1016/j.commatsci.2011.07.017",

language = "English",

volume = "51",

pages = "146--150",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier",

number = "1",

}

TY - JOUR

T1 - Stability and structures of the CFCC-TmC phases: a first-principles study

AU - Fang, C

AU - van Huis, MA

AU - Zandbergen, HW

PY - 2012

Y1 - 2012

N2 - The eta-1-M(6)C, gamma-M(23)C(6), and pi-M(11)C(2) phases (M = Cr, Mn and Fe) have complex cubic lattices with lattice parameters of approximately 1.0 nm. They belong to the CFCC-TmC family (complex face-centered cubic transition metal carbides), display a rich variety of crystal structures, and play in important role in iron alloys and steels. Here we show that first-principles calculations predict high stability for the gamma-M(23)C(6) and eta-M(6)C phases, and instability for the pi-M(11)C(2) phases, taking into account various compositional and structural possibilities. The calculations also show a wide variety in magnetic properties. The Cr-containing phases were found to be non-magnetic and the Fe-phases to be ferromagnetic, while the Mn-containing phases were found to be either ferrimagnetic or non-magnetic. Details of the local atomic structures, and the formation and stability of these precipitates in alloys are discussed.

AB - The eta-1-M(6)C, gamma-M(23)C(6), and pi-M(11)C(2) phases (M = Cr, Mn and Fe) have complex cubic lattices with lattice parameters of approximately 1.0 nm. They belong to the CFCC-TmC family (complex face-centered cubic transition metal carbides), display a rich variety of crystal structures, and play in important role in iron alloys and steels. Here we show that first-principles calculations predict high stability for the gamma-M(23)C(6) and eta-M(6)C phases, and instability for the pi-M(11)C(2) phases, taking into account various compositional and structural possibilities. The calculations also show a wide variety in magnetic properties. The Cr-containing phases were found to be non-magnetic and the Fe-phases to be ferromagnetic, while the Mn-containing phases were found to be either ferrimagnetic or non-magnetic. Details of the local atomic structures, and the formation and stability of these precipitates in alloys are discussed.

U2 - 10.1016/j.commatsci.2011.07.017

DO - 10.1016/j.commatsci.2011.07.017

M3 - Article

SN - 0927-0256

VL - 51

SP - 146

EP - 150

JO - Computational Materials Science

JF - Computational Materials Science

IS - 1

ER -

Stability and structures of the CFCC-TmC phases: a first-principles study

Abstract

Access to Document

Fingerprint

Cite this