论文标题
BCC Fe-CO系统中耦合磁性和相位稳定性的有效相互作用模型
Effective interaction model for coupled magnetism and phase stability in bcc Fe-Co systems
论文作者
论文摘要
我们提出了一种基于AB-INITIO的有效相互作用模型(EIM),用于研究磁性,热力学及其在体内以人体中心Fe-CO合金中的相互作用,CO含量为0%至70%。该模型包括明确的自旋和化学变量。对于前者来说,采用了海森堡形式主义。但是,按照密度功能理论(DFT)计算确定的简单规则,每个Fe原子的自旋幅度根据其局部化学环境而变化。所提出的模型能够准确地描述了由DFT和实验给出的化学有序和无序的Fe-CO系统的地基磁能景观。结合现代蒙特卡洛模拟,它可以在有限温度下进行准确的预测。特别是,对于所有所考虑的浓度,可以准确预测居里点和化学秩序序(B2-A2)过渡温度。化学转变温度对磁构型的强烈依赖性得到了证明和分析。我们还提出了磁性而非振动熵对化学转变的更重要效果。但是,这种过渡不受通常可访问的外部磁场的影响。
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and chemical variables. For the former, a Heisenberg formalism is adopted. But, the spin magnitude of each Fe atom varies according to its local chemical environment, following a simple rule determined by density functional theory (DFT) calculations. The proposed model is able to describe precisely the ground-state magneto-energetic landscape of both chemically ordered and disordered Fe-Co systems, as given by DFT and experiments. In combination with on-lattice Monte Carlo simulations, it enables an accurate prediction at finite temperatures. In particular, the Curie point and the chemical order-disorder (B2-A2) transition temperature are accurately predicted, for all the concentrations considered. A strong dependency of the chemical transition temperature on the magnetic configuration is evidenced and analyzed. We also suggest a more important effect of magnetic rather than vibrational entropy on the chemical transition. However, this transition is not affected by a commonly accessible external magnetic field.