Effect of the stress field of an edge dislocation on carbon diffusion in α -iron: Coupling molecular statics and atomistic kinetic Monte Carlo
Effect of the stress field of an edge dislocation on carbon diffusion in α -iron: Coupling molecular statics and atomistic kinetic Monte Carlo
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DOI：
10.1103/physrevb.82.054103
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发表时间：
2010-08
影响因子：
3.7
通讯作者：
R. Veiga;M. Perez;C. Becquart;C. Domain;S. Garruchet
中科院分区：
文献类型：
--
作者：
R. Veiga;M. Perez;C. Becquart;C. Domain;S. Garruchet
用分子静力学和原子动力学蒙特卡罗(AKMC)相结合的原子模型研究了[111](OVERLINE{1}01)α-Fe中刃位错核心附近的碳扩散。用最近发展的嵌入原子方法势进行了分子静力学模拟，以获得线缺陷附近的原子组态、碳-位错结合能和碳跃迁所需的活化能。为了研究碳原子与刃位错应力场的相互作用行为，利用分子静力学提供的信息，对300char21600K范围内的温度进行了晶格上的AKMC模拟。这一模型可以看作是模拟静态时效过程中铁中碳-科特雷尔气氛形成的动力学的第一步。
Carbon diffusion near the core of a $[111](\overline{1}01)$ edge dislocation in $\ensuremath{\alpha}$-iron has been investigated by means of an atomistic model that brings together molecular statics and atomistic kinetic Monte Carlo (AKMC). Molecular statics simulations with a recently developed embedded atom method potential have been carried out in order to obtain atomic configurations, carbon-dislocation binding energies, and the activation energies required for carbon hops in the neighborhood of the line defect. Using information gathered from molecular statics, on-lattice AKMC simulations have been performed for temperatures in the 300\char21{}600 K range, so as to study the behavior of a carbon atom as it interacts with the edge dislocation stress field. This model can be seen as a very first step toward the modeling of the kinetics of carbon Cottrell atmosphere formation in iron during the static aging process.