Ni-Fe-C坡莫合金和Elinvar中原子间相互作用的半经验参数化和原子有序化动力学
Semi-Empirical Parameterization of Interatomic Interactions and Kinetics of the Atomic Ordering in Ni-Fe-C Permalloys and Elinvars
摘要：
在晶格静力学和静态涨落波方法的框架内，收集和分析了f.c.c.- (Ni，Fe）-C溶液，允许主晶格的离散原子结构。选择晶格间距、主晶格的弹性模量和/或准弹性力参数以及由于各溶质引起的固溶体晶格膨胀的浓度系数作为所使用的输入数值实验数据。上述相互作用能对离散的原子间半径矢量具有非单调递减和各向异性的依赖性，并且相互作用能是强的长程相互作用。在所有的f.c.c.- (Ni，Fe）-基溶液中，许多配位壳层中存在应变诱导吸引。一般来说，γ-Fe中杂质原子之间的应变诱导相互作用弱于α-Ni。杂质应变相互作用近似对f.c.c.- (Ni（Fe）-C合金的研究表明，在第一配位壳层中必须补充额外的短程（电化学）排斥作用。然而，在任何情况下，在分析f.c.c.- (Ni Fe）-基溶液。应用蒙特卡罗模拟方法对纳米级Fe-C-奥氏体微晶的结构进行了模拟，分析了不同原子构型的数目与C-C原子间相互作用能的关系，揭示了模拟体系的势能与迭代次数以及蒙特卡罗步骤之间的相关性。
英文摘要：
Within the framework of the lattice-statics and static fluctuation-wave methods, the available energies of strain-induced interaction of interstitial-interstitial, interstitial-substitutional and substitutional-substitutional impurity atomic pairs are collected and analysed for f.c.c.-(Ni,Fe)-C solutions allowing for discrete atomic structure of the host-crystal lattice. The lattice spacings, elasticity moduli and/or quasi-elastic force parameters of the host-crystal lattice, and concentration coefficients of the dilatation of solid-solution lattice due to the respective solutes are selected as the input numerical experimental data used. The above-mentioned interaction energies prove to have non-monotonically decreasing and anisotropic dependences on discrete interatomic radius-vector, and themselves are strong and long-range. In all f.c.c.-(Ni,Fe)-base solutions, there is strain-induced attraction in many coordination shells. In general, the strain-induced interaction between impurity atoms in gamma-Fe is weaker than in alpha-Ni. The verification of applicability of the approximation of strain-induced interaction of impurities for f.c.c.-(Ni,Fe)-C alloys showed that it must be supplemented with additional short-range (electrochemical) repulsion in the first coordination shell. Nevertheless, in any case, the strain-induced interaction of impurity atoms must be taken into account for analysis of structure and properties of f.c.c.-(Ni,Fe)-base solutions. The Monte Carlo simulation procedures applied for constitution of a nanoscale Fe-C-austenite crystallite and based on analysis of the dependences of numbers of the different atomic configurations on C-C interatomic-interaction energies reveal correlation between the potential energy of such a modeling system and the numbers of iterations as well as Monte Carlo steps for the approach to constrained equilibrium.
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