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Identification of Material Parameters for Continuum Modeling of Phase Transformations In Multicomponent Systems

机译:确定用于多组分系统相变连续模型的材料参数

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摘要

The continuum (field theoretic) method has become the method of choice for multiscale structure-formation modeling of very different phase transformations in the past decade. One of the challenges in application of the method to transformations in real materials is to obtain the mesoscopic parameters, which characterize the thermodynamic system of interest. Significant progress has been made in the case of pure systems; however, one would like to know what changes need to be made in the case of binary or multicomponent systems. We consider an exactly solvable case of the linear multicomponent system undergoing a phase transformation and derive equations that relate parameters of the continuum method, like barrier height, gradient energy, and relaxation coefficients, to the measurable quantities, like interface energy, interfacial thickness, and kinetic coefficient. We find that the contribution of chemical interactions in the system can be expressed as the renormalization of the barrier-height parameter of the continuum method and replacement of the latent heat with the chemical modulus. Atomic-scale simulations data for a solid/liquid transition in a binary Cu-Ni system were chosen for comparison with the theory and the fitting yields the estimates for the continuum-method parameters. Analysis of the temperature dependence of the interfacial energy allowed us to shed light on the magnitudes of the internal energy and entropy contributions into the solid/liquid interface.
机译:在过去的十年中,连续体(场论)方法已成为非常不同的相变的多尺度结构形成建模的首选方法。将方法应用到真实材料的转换中的挑战之一是获得介观参数,这些参数表征了感兴趣的热力学系统。在纯系统方面已经取得了重大进展。但是,人们想知道在二进制或多组件系统的情况下需要进行哪些更改。我们考虑线性多组分系统经过一个相变的一个完全可解的情况,并推导一些方程,这些方程将连续方法的参数(例如势垒高度,梯度能量和弛豫系数)与可测量的量(例如界面能,界面厚度和动力学系数。我们发现,系统中化学相互作用的贡献可以表示为连续方法的势垒高度参数的重新规范化,以及用化学模量代替潜热。选择了二元Cu-Ni系统中固/液转变的原子尺度模拟数据,以与该理论进行比较,并且拟合得出连续方法参数的估计值。对界面能的温度依赖性的分析使我们得以了解内部能的大小以及进入固/液界面的熵的贡献。

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    Umantsev, Alexander;

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  • 年度 2007
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