The electronic structure and properties of Fe 6(N 1-xC x) 2 carbonitrides by first-principles calculations

M. F. Yan; Y. Q. Wu; H. T. Chen; R. L. Liu; M. Zhang

doi:10.1016/j.physb.2012.06.008

The electronic structure and properties of Fe ₆(N _1-xC _x) ₂ carbonitrides by first-principles calculations

M. F. Yan^*
, Y. Q. Wu
, H. T. Chen
, R. L. Liu
, M. Zhang

^*Corresponding author for this work

Harbin Institute of Technology
College of Materials Science and Chemical Engineering, Harbin Engineering University
Zhengzhou University

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

5 Scopus citations

Abstract

Electronic structure and properties of Fe ₆(N _1-xC _x) ₂ carbonitrides with 0≤x≤1, i.e. the concentrations of N and C elements are respectively in range of 0∼7.69 wt% and 0∼6.67 wt%, have been studied by first-principles calculations based on density functional theory (DFT) implemented in the Cambridge Serial Total Energy Package (CASTEP) code. The calculated results show that the Fe ₆(N _1-xC _x) ₂ carbonitrides are thermodynamically and mechanically stable. Lattice parameters and stability of the carbonitrides increase when C atoms replace N atoms in Fe ₆N ₂ unit cell. In Fe ₆(N _1-xC _x) ₂ unit cell, the hybridization effect between C-2p and Fe-3d states is stronger than that between N-2p and Fe-3d states. Elastic properties and melting points of the carbonitrides change slightly with the substitution of C atoms for N atoms in Fe ₆(N _1-xC _x) ₂ carbonitrides.

Original language	English
Pages (from-to)	4104-4107
Number of pages	4
Journal	Physica B: Condensed Matter
Volume	407
Issue number	21
DOIs	https://doi.org/10.1016/j.physb.2012.06.008
State	Published - 1 Nov 2012
Externally published	Yes

Keywords

Ab initio calculation
Carbonitrides
Electronic structure
Mechanical properties

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10.1016/j.physb.2012.06.008

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@article{2e9fcb9d8c1f4da5bc7d84dfd26f5c98,

title = "The electronic structure and properties of Fe 6(N 1-xC x) 2 carbonitrides by first-principles calculations",

abstract = "Electronic structure and properties of Fe 6(N 1-xC x) 2 carbonitrides with 0≤x≤1, i.e. the concentrations of N and C elements are respectively in range of 0∼7.69 wt\% and 0∼6.67 wt\%, have been studied by first-principles calculations based on density functional theory (DFT) implemented in the Cambridge Serial Total Energy Package (CASTEP) code. The calculated results show that the Fe 6(N 1-xC x) 2 carbonitrides are thermodynamically and mechanically stable. Lattice parameters and stability of the carbonitrides increase when C atoms replace N atoms in Fe 6N 2 unit cell. In Fe 6(N 1-xC x) 2 unit cell, the hybridization effect between C-2p and Fe-3d states is stronger than that between N-2p and Fe-3d states. Elastic properties and melting points of the carbonitrides change slightly with the substitution of C atoms for N atoms in Fe 6(N 1-xC x) 2 carbonitrides.",

keywords = "Ab initio calculation, Carbonitrides, Electronic structure, Mechanical properties",

author = "Yan, \{M. F.\} and Wu, \{Y. Q.\} and Chen, \{H. T.\} and Liu, \{R. L.\} and M. Zhang",

year = "2012",

month = nov,

day = "1",

doi = "10.1016/j.physb.2012.06.008",

language = "英语",

volume = "407",

pages = "4104--4107",

journal = "Physica B: Condensed Matter",

issn = "0921-4526",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - The electronic structure and properties of Fe 6(N 1-xC x) 2 carbonitrides by first-principles calculations

AU - Yan, M. F.

AU - Wu, Y. Q.

AU - Chen, H. T.

AU - Liu, R. L.

AU - Zhang, M.

PY - 2012/11/1

Y1 - 2012/11/1

N2 - Electronic structure and properties of Fe 6(N 1-xC x) 2 carbonitrides with 0≤x≤1, i.e. the concentrations of N and C elements are respectively in range of 0∼7.69 wt% and 0∼6.67 wt%, have been studied by first-principles calculations based on density functional theory (DFT) implemented in the Cambridge Serial Total Energy Package (CASTEP) code. The calculated results show that the Fe 6(N 1-xC x) 2 carbonitrides are thermodynamically and mechanically stable. Lattice parameters and stability of the carbonitrides increase when C atoms replace N atoms in Fe 6N 2 unit cell. In Fe 6(N 1-xC x) 2 unit cell, the hybridization effect between C-2p and Fe-3d states is stronger than that between N-2p and Fe-3d states. Elastic properties and melting points of the carbonitrides change slightly with the substitution of C atoms for N atoms in Fe 6(N 1-xC x) 2 carbonitrides.

AB - Electronic structure and properties of Fe 6(N 1-xC x) 2 carbonitrides with 0≤x≤1, i.e. the concentrations of N and C elements are respectively in range of 0∼7.69 wt% and 0∼6.67 wt%, have been studied by first-principles calculations based on density functional theory (DFT) implemented in the Cambridge Serial Total Energy Package (CASTEP) code. The calculated results show that the Fe 6(N 1-xC x) 2 carbonitrides are thermodynamically and mechanically stable. Lattice parameters and stability of the carbonitrides increase when C atoms replace N atoms in Fe 6N 2 unit cell. In Fe 6(N 1-xC x) 2 unit cell, the hybridization effect between C-2p and Fe-3d states is stronger than that between N-2p and Fe-3d states. Elastic properties and melting points of the carbonitrides change slightly with the substitution of C atoms for N atoms in Fe 6(N 1-xC x) 2 carbonitrides.

KW - Ab initio calculation

KW - Carbonitrides

KW - Electronic structure

KW - Mechanical properties

UR - https://www.scopus.com/pages/publications/84865684735

U2 - 10.1016/j.physb.2012.06.008

DO - 10.1016/j.physb.2012.06.008

M3 - 文章

AN - SCOPUS:84865684735

SN - 0921-4526

VL - 407

SP - 4104

EP - 4107

JO - Physica B: Condensed Matter

JF - Physica B: Condensed Matter

IS - 21

ER -

The electronic structure and properties of Fe ₆(N _1-xC _x) ₂ carbonitrides by first-principles calculations

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Keywords

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