Influence of interstitial distribution on the elastic and electronic properties of ε-Fe 6NxCy phase by first-principles calculations

H. T. Chen; M. F. Yan

doi:10.1016/j.physleta.2013.11.008

Influence of interstitial distribution on the elastic and electronic properties of ε-Fe ₆^NxCy phase by first-principles calculations

H. T. Chen^*
, M. F. Yan

^*Corresponding author for this work

Harbin Institute of Technology

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

2 Scopus citations

Abstract

By using first-principles calculations, the influence of interstitial distribution on the elastic and electronic properties of ε-Fe ₆^NxCy (x,y=1,2 and x+y=2,3) phase is investigated. Formation energy calculations exhibit the increasing stability of ε-Fe₆^NxCy phase with the increasing distance between the interstitial atoms, indicating a repulsive nature between the interstitial atoms. The theoretical elastic constants, bulk modulus (B), shear modulus (G), ratios of B to G, YoungÊs modulus (E), PoissonÊs ratio (v) of ε-Fe₆^NxCy phase are obtained. Density of states calculations reveal the electronic structure variations induced by interstitial distribution, by which the origins of the variations of stability and elastic properties are discussed.

Original language	English
Pages (from-to)	270-275
Number of pages	6
Journal	Physics Letters, Section A: General, Atomic and Solid State Physics
Volume	378
Issue number	3
DOIs	https://doi.org/10.1016/j.physleta.2013.11.008
State	Published - 10 Jan 2014
Externally published	Yes

Keywords

Elastic property
Electronic structure
First-principles calculation
Iron carbonitride

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10.1016/j.physleta.2013.11.008

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title = "Influence of interstitial distribution on the elastic and electronic properties of ε-Fe 6NxCy phase by first-principles calculations",

abstract = "By using first-principles calculations, the influence of interstitial distribution on the elastic and electronic properties of ε-Fe 6NxCy (x,y=1,2 and x+y=2,3) phase is investigated. Formation energy calculations exhibit the increasing stability of ε-Fe6NxCy phase with the increasing distance between the interstitial atoms, indicating a repulsive nature between the interstitial atoms. The theoretical elastic constants, bulk modulus (B), shear modulus (G), ratios of B to G, Young{\^E}s modulus (E), Poisson{\^E}s ratio (v) of ε-Fe6NxCy phase are obtained. Density of states calculations reveal the electronic structure variations induced by interstitial distribution, by which the origins of the variations of stability and elastic properties are discussed.",

keywords = "Elastic property, Electronic structure, First-principles calculation, Iron carbonitride",

author = "Chen, \{H. T.\} and Yan, \{M. F.\}",

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doi = "10.1016/j.physleta.2013.11.008",

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journal = "Physics Letters, Section A: General, Atomic and Solid State Physics",

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TY - JOUR

T1 - Influence of interstitial distribution on the elastic and electronic properties of ε-Fe 6NxCy phase by first-principles calculations

AU - Chen, H. T.

AU - Yan, M. F.

PY - 2014/1/10

Y1 - 2014/1/10

N2 - By using first-principles calculations, the influence of interstitial distribution on the elastic and electronic properties of ε-Fe 6NxCy (x,y=1,2 and x+y=2,3) phase is investigated. Formation energy calculations exhibit the increasing stability of ε-Fe6NxCy phase with the increasing distance between the interstitial atoms, indicating a repulsive nature between the interstitial atoms. The theoretical elastic constants, bulk modulus (B), shear modulus (G), ratios of B to G, YoungÊs modulus (E), PoissonÊs ratio (v) of ε-Fe6NxCy phase are obtained. Density of states calculations reveal the electronic structure variations induced by interstitial distribution, by which the origins of the variations of stability and elastic properties are discussed.

AB - By using first-principles calculations, the influence of interstitial distribution on the elastic and electronic properties of ε-Fe 6NxCy (x,y=1,2 and x+y=2,3) phase is investigated. Formation energy calculations exhibit the increasing stability of ε-Fe6NxCy phase with the increasing distance between the interstitial atoms, indicating a repulsive nature between the interstitial atoms. The theoretical elastic constants, bulk modulus (B), shear modulus (G), ratios of B to G, YoungÊs modulus (E), PoissonÊs ratio (v) of ε-Fe6NxCy phase are obtained. Density of states calculations reveal the electronic structure variations induced by interstitial distribution, by which the origins of the variations of stability and elastic properties are discussed.

KW - Elastic property

KW - Electronic structure

KW - First-principles calculation

KW - Iron carbonitride

UR - https://www.scopus.com/pages/publications/84891742754

U2 - 10.1016/j.physleta.2013.11.008

DO - 10.1016/j.physleta.2013.11.008

M3 - 文章

AN - SCOPUS:84891742754

SN - 0375-9601

VL - 378

SP - 270

EP - 275

JO - Physics Letters, Section A: General, Atomic and Solid State Physics

JF - Physics Letters, Section A: General, Atomic and Solid State Physics

IS - 3

ER -

Influence of interstitial distribution on the elastic and electronic properties of ε-Fe ₆^NxCy phase by first-principles calculations

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Keywords

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