论文标题
在Curie点上α铁中的原子扩散：一种基于AB-Initio的效率和可转移的建模方法
Atomic diffusion in alpha-iron across the Curie point: an effcient and transferable ab-initio-based modelling approach
论文作者
论文摘要
由于热磁激发和磁过渡，对FE合金中原子扩散的准确预测是具有挑战性的。我们提出了一种通过基于AB-Initio的有效相互作用模型通过Monte Carlo模拟来解决这些属性的效率方法。成功预测了α铁中自我和CU扩散系数的温度演化，尤其是居里点周围的扩散加速度，这需要对自旋进行量子处理。我们指出，磁性障碍对化学作用对非常稀释系统扩散的影响。
An accurate prediction of atomic diffusion in Fe alloys is challenging due to thermal magnetic excitations and magnetic transitions. We propose an effcient approach to address these properties via Monte Carlo simulation, using ab-initio based effective interaction models. The temperature evolution of self- and Cu diffusion coeffcients in alpha-iron are successfully predicted, particularly the diffusion acceleration around the Curie point, which requires a quantum treatment of spins. We point out a dominance of magnetic disorder over chemical effects on diffusion in the very dilute systems.
