First-principles study on surface structural, magnetic and electronic properties of alloyed cementite with Co or Ni

被引：10

作者：

Gao, Yang ^{[1
]}

Wang, Bo ^{[1
]}

Guo, Mingwei ^{[1
]}

Lv, Zhiqing ^{[1
]}

Sun, Shuhua ^{[1
,2
]}

Zhang, Ronghua ^{[1
]}

Fu, Wantang ^{[1
]}

机构：

[1] Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China

[2] Yanshan Univ, Coll Sci, Qinhuangdao 066004, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2014年 / 85卷

关键词：

Co/Ni doping; Cementite; Surface structure; Stability; First principles; PHASE-STABILITY; 1ST PRINCIPLES; BULK CEMENTITE; CRYSTALLOGRAPHY; DISSOLUTION; FERRITE;

D O I：

10.1016/j.commatsci.2013.12.053

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In order to explore the influence of Co/Ni doping on the cementite surface stability and provide the basic data for the following studies on interfaces, a first-principles study on the surface structural, magnetic and electronic properties of Fe2CoC and Fe2NiC was carried out. The calculated results show that Co or Ni doping enhances the stability of cementite surfaces. And the excellent surface stability may result from the strengthened surface Fe-C covalent bond. Both Fe2CoC and Fe2NiC surface stabilities gradually decrease from (001) and (010) to (100). All of the Fe2CoC or Fe2NiC (001) surface atoms relax towards the bulklike layer, and the relaxation-caused normal-direction displacement (RCNDD) of the (001) surface C atom is maximal. And the Fe-C covalent bond of the (001) surface layer is stronger. These may lead to the excellent stability of the (001) surface. The magnetic moments (MMs) of (001), (010) and (100) surface of Fe2CoC (Fe2NiC) are 5.08 (4.22), 5.17 (4.36), and 5.14 (4.20) mu(B)/f.u, respectively. And the MMs of Fe2MC (M = Co/Ni) surfaces are mainly contributed by 3d electrons of metal atoms, and all bigger than those of their bulk. Crown Copyright (C) 2014 Published by Elsevier B.V. All rights reserved.

引用

页码：154 / 158

页数：5

共 27 条

[1] Dilatometric analysis of cementite dissolution in hypereutectoid steels containing Cr [J].

Chae, Jae-Yong ;

Jang, Jae-Hoon ;

Zhang, Guohong ;

Kim, Kwan-Ho ;

Lee, Jae Seung ;

Bhadeshia, H. K. D. H. ;

Suh, Dong-Woo .

SCRIPTA MATERIALIA, 2011, 65 (03) :245-248

[2] Structure and stability of Fe3C-cementite surfaces from first principles [J].

Chiou, WC ;

Carter, EA .

SURFACE SCIENCE, 2003, 530 (1-2) :87-100

[3] Adhesion of ultrathin ZrO2(111) films on Ni(111) from first principles [J].

Christensen, A ;

Carter, EA .

JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (13) :5816-5831

[4] First-principles study of the surfaces of zirconia [J].

Christensen, A ;

Carter, EA .

PHYSICAL REVIEW B, 1998, 58 (12) :8050-8064

[5] ON CEMENTITE STRUCTURE [J].

FASISKA, EJ ;

JEFFREY, GA .

ACTA CRYSTALLOGRAPHICA, 1965, 19 :463-&

[6] First principles study on surface structure and stability of alloyed cementite doped with Cr [J].

Gao, Yang ;

Lv, Zhiqing ;

Sun, Shuhua ;

Qu, Minggui ;

Shi, Zhongping ;

Zhang, Ronghua ;

Fu, Wantang .

MATERIALS LETTERS, 2013, 100 :170-172

[7] Simulations of cementite: An analytical potential for the Fe-C system [J].

Henriksson, K. O. E. ;

Nordlund, K. .

PHYSICAL REVIEW B, 2009, 79 (14)

[8] COMPARISON OF X-RAY + NEUTRON-DIFFRACTION REFINEMENTS OF STRUCTURE OF CEMENTITE FE3C [J].

HERBSTEIN, FH ;

SMUTS, J .

ACTA CRYSTALLOGRAPHICA, 1964, 17 (10) :1331-&

[9] Cementite decomposition in heavily drawn pearlite steel wire [J].

Hono, K ;

Ohnuma, M ;

Murayama, M ;

Nishida, S ;

Yoshie, A ;

Takahashi, T .

SCRIPTA MATERIALIA, 2001, 44 (06) :977-983

[10] Crystallography and morphology of cementite precipitates formed during rapid solidification of a ferritic stainless steel [J].

Huang, X ;

Pryds, NH .

ACTA MATERIALIA, 2000, 48 (16) :4073-4082

← 1 2 3 →