Effect of N distribution on elastic and electronic properties of hexagonal ε-Fe6Nx by first-principles calculations

被引：18

作者：

Chen, H. T. ^{[1
]}

Yan, M. F. ^{[1
]}

You, Y. ^{[1
]}

机构：

[1] Harbin Inst Technol, Sch Mat Sci & Engn, Natl Key Lab Precis Hot Proc Met, Harbin 150001, Heilongjiang, Peoples R China

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2014年 / 354卷

基金：

中国国家自然科学基金;

关键词：

Iron nitride; Phase stability; Elastic property; Electronic structure; First-principles calculation; CLUSTER VARIATION METHOD; LONG-RANGE ORDER; MAGNETIC-PROPERTIES; MOSSBAUER; IRON; THERMODYNAMICS; INTERSTITIALS; TEMPERATURE; STABILITY; NITROGEN;

D O I：

10.1016/j.jmmm.2013.11.002

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this paper, the effect of N distribution on the elastic and electronic properties of hexagonal epsilon-Fe6Nx (x=1, 2, and 3) phases is studied by first-principles calculations. The calculated formation energies of epsilon-Fe6Nx phases decrease with the increasing distance between the N atoms, which demonstrates that the interaction between the interstitial N atoms is of repulsive nature. The theoretical elastic constants, bulk modulus (B), shear modulus (G), ratios of B to G, Young's modulus (E), Poisson's ratios (v) of epsilon-Fe6Nx, phases are obtained, which are important parameters for the crystal materials and surface coatings. The more stable interstitial conifiguration enables the epsilon-Fe6Nx, phases to possess higher B, G and E. Densities of states are given for all the configurations of epsilon-Fe6Nx, phases to discuss the origins of the variations of energetic stability and elastic properties. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：200 / 204

页数：5

共 40 条

[1]

Burdese A., 1957, Metal. Ital, V49, P195

[2]

deFontaine D, 1994, SOLID STATE PHYS, V47, P33

[3] Ab initio study of foreign interstitial atom (C, N) interactions with intrinsic point defects in α-Fe -: art. no. 144112 [J].

Domain, C ;

Becquart, CS ;

Foct, J .

PHYSICAL REVIEW B, 2004, 69 (14) :144112-1

[4] Theoretical calculations on the structures, electronic and magnetic properties of binary 3d transition metal nitrides [J].

Eck, B ;

Dronskowski, R ;

Takahashi, M ;

Kikkawa, S .

JOURNAL OF MATERIALS CHEMISTRY, 1999, 9 (07) :1527-1537

[5] GENERAL-METHODS FOR GEOMETRY AND WAVE-FUNCTION OPTIMIZATION [J].

FISCHER, TH ;

ALMLOF, J .

JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (24) :9768-9774

[6] Magnetic properties of ε-Fe3N-GaN core-shell nanowires [J].

Gajbhiye, NS ;

Bhattacharyya, S .

NANOTECHNOLOGY, 2005, 16 (10) :2012-2019

[7] X-ray diffraction line-profile analysis of hexagonal ε-iron nitride compound layers:: composition- and stress-depth profiles [J].

Gressmann, T. ;

Leineweber, A. ;

Mittemeijer, E. J. .

PHILOSOPHICAL MAGAZINE, 2008, 88 (02) :145-169

[8] THE ELASTIC BEHAVIOUR OF A CRYSTALLINE AGGREGATE [J].

HILL, R .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION A, 1952, 65 (389) :349-355

[9] THE IRON-NITROGEN SYSTEM - THE CRYSTAL STRUCTURES OF EPSILON-PHASE IRON NITRIDES [J].

JACK, KH .

ACTA CRYSTALLOGRAPHICA, 1952, 5 (04) :404-411

[10] STRUCTURE DETERMINATION OF GAMMA'-FE4N AND EPSILON-FE3N [J].

JACOBS, H ;

RECHENBACH, D ;

ZACHWIEJA, U .

JOURNAL OF ALLOYS AND COMPOUNDS, 1995, 227 (01) :10-17

← 1 2 3 4 →