Atomistic modeling of an Fe system with a small concentration of C

被引：153

作者：

Becquart, C. S.

Raulot, J. M.

Bencteux, G.

Domain, C.

Perez, M.

Garruchet, S.

Nguyen, H.

机构：

[1] Ecole Natl Super Chim, UMR 8517, Lab Met Phys Genie Mat, F-59655 Villeneuve Dascq, France

[2] CNRS 7078, Inst Super Genie Mecan Prod, UMR, F-57045 Metz, France

[3] EDF, Rech Dev Simulat Neutron Technol Informat Calcul, F-92141 Clamart, France

[4] Inst Natl Sci Appl, UMR 5510, Grp Etudes Met Phys Phys Mat, F-69621 Villeurbanne, France

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2007年 / 40卷 / 01期

关键词：

FeC alloys; interatomic potential; screw dislocation; ab initio calculations; hetero-interstitial diffusion; internal friction; TOTAL-ENERGY CALCULATIONS; CENTERED CUBIC METALS; WAVE BASIS-SET; IRON-CARBON; ALPHA-IRON; INTERATOMIC POTENTIALS; ELECTRON-IRRADIATION; COMPUTER-SIMULATION; MOLECULAR-DYNAMICS; TRANSITION-METALS;

D O I：

10.1016/j.commatsci.2006.11.005

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

An Fe-C potential based on the Embedded Atom Method has been derived, adjusted on ab initio data. This potential is dedicated to the study of ferritic FeC solid solutions for low carbon concentrations. This potential has been validated by checking its behaviour in the simulation of C diffusion in alpha-Fe and by determining the interaction of C atoms with a screw dislocation. The evolution of the matrix lattice parameter versus C content, related to the tetragonal lattice structure has also been evaluated as well as external stress effects on the diffusion energy barrier. The theoretical results are in good agreement with the experimental data available. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：119 / 129

页数：11

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