Modified embedded-atom method interatomic potentials for the Fe-Ti-C and Fe-Ti-N ternary systems

被引：108

作者：

Kim, Hyun-Kyu ^{[1
]}

Jung, Woo-Sang ^{[2
]}

Lee, Byeong-Joo ^{[1
]}

机构：

[1] Pohang Univ Sci & Technol, Dept Mat Sci & Engn, Pohang 790784, South Korea

[2] Korea Inst Sci & Technol, Mat Sci & Technol Res Div, Seoul 136791, South Korea

来源：

ACTA MATERIALIA | 2009年 / 57卷 / 11期

关键词：

Modified embedded-atom method; Interatomic potential; Interface property; Fe-Ti-C; Fe-Ti-N; TRANSITION-METAL CARBIDES; BCC IRON; BINARY-SYSTEMS; AB-INITIO; INTERFACES; ENERGETICS; ADHESION; ENERGY;

D O I：

10.1016/j.actamat.2009.03.019

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Modified embedded-atom method (MEAM) interatomic potentials for the Fe-Ti-C and Fe-Ti-N ternary systems have been developed based on the previously developed MEAM potentials for sub-unary and binary systems. An attempt was made to find a way to determine ternary potential parameters using the corresponding binary parameters. The calculated coherent interface properties, interfacial energy, work of separation and misfit strain energy between body-centered cubic Fe and NaCl-type TiC or TiN were reasonable when compared with relevant first-principles calculations under the same condition. The applicability of the present potentials for atomistic simulations to investigate nucleation kinetics of TiC or TiN precipitates and their effects on mechanical properties in steels is also demonstrated. (C) 2009 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

引用

页码：3140 / 3147

页数：8

共 25 条

[1] Structure, bonding, and adhesion at the TiC(100)/Fe(110) interface from first principles [J].

Arya, A ;

Carter, EA .

JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (19) :8982-8996

[2] MODIFIED EMBEDDED-ATOM POTENTIALS FOR CUBIC MATERIALS AND IMPURITIES [J].

BASKES, MI .

PHYSICAL REVIEW B, 1992, 46 (05) :2727-2742

[3] Determination of modified embedded atom method parameters for nickel [J].

Baskes, MI .

MATERIALS CHEMISTRY AND PHYSICS, 1997, 50 (02) :152-158

[4]

Chechenin NG, 2000, PHYS STATUS SOLIDI A, V177, P117, DOI 10.1002/(SICI)1521-396X(200001)177:1<117::AID-PSSA117>3.0.CO

[5]

2-4

[6] An ab initio study of the energetics for interfaces between group V transition metal carbides and bcc iron [J].

Chung, Soon-Hyo ;

Ha, Heon-Phil ;

Jung, Woo-Sang ;

Byun, Ji-Young .

ISIJ INTERNATIONAL, 2006, 46 (10) :1523-1531

[7] A First Principles Calculation of the Coherent Interface Energies between Group IV Transition Metal Nitrides and bcc Iron [J].

Chung, Soon-Hyo ;

Jung, Woo-Sang ;

Byun, Ji-Young .

KOREAN JOURNAL OF MATERIALS RESEARCH, 2006, 16 (08) :473-478

[8] Applications of computational thermodynamics -: the extension from phase equilibrium to phase transformations and other properties [J].

Costa e Silva, Andre ;

Agren, John ;

Clavaguera-Mora, Maria Teresa ;

Djurovic, D. ;

Gomez-Acebo, Tomas ;

Lee, Byeong-Joo ;

Liu, Zi-Kui ;

Miodownik, Peter ;

Seifert, Hans Juergen .

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2007, 31 (01) :53-74

[9] Interface energy and electron structure for Fe/VN [J].

Hartford, J .

PHYSICAL REVIEW B, 2000, 61 (03) :2221-2229

[10] Energetics for interfaces between group IV transition metal carbides and bcc iron [J].

Jung, Woo-Sang ;

Lee, Seung-Cheol ;

Chung, Soon-Hyo .

ISIJ INTERNATIONAL, 2008, 48 (09) :1280-1284

← 1 2 3 →