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首页> 外文期刊>Journal of Thermodynamics >Evaluation of the Component Chemical Potentials in Analytical Models for Ordered Alloy Phases
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Evaluation of the Component Chemical Potentials in Analytical Models for Ordered Alloy Phases

机译:有序合金相分析模型中组分化学势的评估

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摘要

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.
机译:当将亥姆霍兹能量称为组成的分析函数时,可以轻松地评估具有固定位数的溶液相模型中的组分化学势。但是,在有序相的情况下,情况不那么直接,因为亥姆霍兹能量是一个涉及内部阶数参数的函数。因此,通常可以从计算出的亥姆霍兹积分能量中以数字方式获得化学势。在本文中,我们显示了如何通过使用虚拟簇化学势来在有序相中分析获得组分化学势。给出了一些例子,说明了该方法的简单性。

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