Simulations of cementite: An analytical potential for the Fe-C system

被引：77

作者：

Henriksson, K. O. E. ^{[1
]}

Nordlund, K. ^{[2
]}

机构：

[1] Royal Inst Technol, Dept Reactor Phys, S-10691 Stockholm, Sweden

[2] Univ Helsinki, Dept Phys, FI-00014 Helsinki, Finland

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 14期

关键词：

crystal defects; iron compounds; melting; molecular dynamics method; Monte Carlo methods; recrystallisation; STRUCTURAL-PROPERTIES; IRON CARBIDE; FE7C3;

D O I：

10.1103/PhysRevB.79.144107

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

An analytical bond-order interatomic potential has been developed for the iron-carbon system for use in molecular-dynamics and Monte Carlo simulations. The potential has been successfully fitted to cementite and Hagg carbide, which are most important crystalline polytypes among the many known metastable iron carbide phases. Predicted properties of other carbides and the simplest point defects are in good to reasonable agreement with available data from experiments and density-functional theory calculations. The potential correctly describes melting and recrystallization of cementite, making it useful for simulation of steels. We show that they correctly describe the metastability of cementite and can be used to model carbide growth and dissolution.

引用

页数：6

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