有序合金相分析模型中组分化学势的评定

W. A. Oates, H. Wang, D. Xu, R. Yang
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引用次数: 1

摘要

当亥姆霍兹能作为组分的分析函数时,具有固定位置的溶液模型中的组分化学势可以很容易地求出。然而,在有序相的情况下,情况就不那么简单了,因为亥姆霍兹能量是一个包含内部有序参数的泛函。因此,化学势通常由计算的积分亥姆霍兹能得到。在本文中,我们展示了如何通过使用虚拟簇化学势来解析地获得有序相中的组分化学势。举例说明了该方法的简洁性。
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Evaluation of the Component Chemical Potentials in Analytical Models for Ordered Alloy Phases
The component chemical potentials in models of solution phases with a fixed number of sites can be evaluated easily when the Helmholtz energy is known as an analytical function of composition. In the case of ordered phases, however, the situation is less straightforward, because the Helmholtz energy is a functional involving internal order parameters. Because of this, the chemical potentials are usually obtained numerically from the calculated integral Helmholtz energy. In this paper, we show how the component chemical potentials can be obtained analytically in ordered phases via the use of virtual cluster chemical potentials. Some examples are given which illustrate the simplicity of the method.
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