For substitutional alloys typically referred to as classical discrete systems under constant composition, a set of microscopic states dominantly contributing to thermodynamically equilibrium structure should depend on temperature and energy through the Boltzmann factor, exp(−βE). Despite this fact, our recent study finds a set of special microscopic states that can characterize equilibrium macroscopic properties, where the structures of these states can be known a priori without any thermodynamic information. Here, for binary system, we extend the theoretical approach to develop a new formulation, where a set of special microscopic state at a given, single composition can characterize the equilibrium structure over a whole composition. We demonstrate the validity of the proposed formulation by comparing with the results of conventional thermodynamic simulation. The results strongly indicate that most information about composition and temperature dependences of thermodynamically equilibrium structures for disordered states can be concentrated to special microscopic states at a single composition.

中文翻译：

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构型几何在二进制离散系统中将平衡结构信息从单一成分转换为多种成分

对于在恒定成分下通常被称为经典离散系统的替代合金，一组主要有助于热力学平衡结构的微观状态应依赖于玻尔兹曼因子exp（-βE）的温度和能量。尽管有这个事实，我们最近的研究发现了一组可以表征平衡宏观性质的特殊微观状态，其中这些状态的结构可以在没有任何热力学信息的情况下被先验地知道。这里，对于二元系统中，我们扩展了理论方法来开发新的制剂，其中，在给定的一组特殊微观状态单一组合物可以在一个表征平衡结构整体组成。通过与常规热力学模拟结果进行比较，我们证明了所提出配方的有效性。结果强烈表明，关于无序状态的热力学平衡结构的组成和温度依赖性的大多数信息都可以在单个组成下集中到特殊的微观状态。