A first-principle study of the structural, elastic, lattice dynamical and thermodynamic properties of α" - Fe16C2 and α" - Fe16N2 phases

被引：21

作者：

Kandaskalov, Dmytro ^{[1
]}

Maugis, Philippe ^{[1
]}

机构：

[1] Univ Toulon & Var, Aix Marseille Univ, CNRS, IM2NP, Marseille, France

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2017年 / 128卷

关键词：

DFT Iron-based alloys; Thermodynamic properties; Phonons; Elastic properties; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; ELECTRONIC-STRUCTURE; SPINODAL DECOMPOSITION; MAGNETIC-MOMENT; FILMS; IRON; MARTENSITE; CRYSTALS;

D O I：

10.1016/j.commatsci.2016.11.022

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Low temperature decomposition of ferrous martensite leads to the formation of alternate C-rich and Ferich domains. Although some contradictions exist in the experimental results, the C-rich domains are often supposed to be the ordered alpha '' - Fe16C2 phase. The aim of our theoretical study is to investigate the fundamental properties of the alpha '' - Fe16C2 phase and to compare it to the isomorphic known phase alpha '' - Fe16N2. In this paper, we present the structural, electronic, magnetic, vibrational and elastic properties of alpha '' - Fe16C2 and alpha '' - Fe16N2 phases, calculated within the formalism of the DFT theory. This study is used to discuss the relative properties and stabilities of these two phases. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：278 / 286

页数：9

共 66 条

[1] Elastic constants of monocrystal iron from 3 to 500 K [J].

Adams, J. J. ;

Agosta, D. S. ;

Leisure, R. G. ;

Ledbetter, H. .

JOURNAL OF APPLIED PHYSICS, 2006, 100 (11)

[2]

Bader R. F. W., 1994, ATOMS MOL QUANTUM TH

[3] Interaction between vacancies and interstitial solutes (C, N, and O) in α-Fe: From electronic structure to thermodynamics [J].

Barouh, Caroline ;

Schuler, Thomas ;

Fu, Chu-Chun ;

Nastar, Maylise .

PHYSICAL REVIEW B, 2014, 90 (05)

[4] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233

[5]

Carter G.F., 1991, Materials science and engineering

[6] Volume dependence of electronic structure and magnetic properties of Fe16N2 [J].

Chen, Yifei ;

Song, Qinggong ;

Yan, Huiyu ;

Wei, Tong ;

Yang, Xiong .

PHYSICA B-CONDENSED MATTER, 2012, 407 (03) :519-522

[7] First principle calculations of the κ-Fe3AlC perovskite and iron-aluminium intermetallics [J].

Connetable, D. ;

Maugis, P. .

INTERMETALLICS, 2008, 16 (03) :345-352

[8]

den Toonder JMJ, 1999, MODEL SIMUL MATER SC, V7, P909, DOI 10.1088/0965-0393/7/6/301

[9] 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

[10] Thermoelastic properties of α-iron from first-principles [J].

Dragoni, Daniele ;

Ceresoli, Davide ;

Marzari, Nicola .

PHYSICAL REVIEW B, 2015, 91 (10)

← 1 2 3 4 5 6 7 →