Compositional asymmetry of disordered structure: Role of spatial constraint

Koretaka Yuge
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Abstract

When spatial constraint for the constituents (e.g., atom or particle) of system is once given, disordered structure for non-interacting system in equilibrium states is symmetric with respect to equiatomic composition. Meanwhile, when the interaction between constituents is introduced, this symmetry is typically broken, naturally appearing compositional asymmetry. Although this asymmetry, depending on temperature, comes from multibody interactions in the system, we here clarify that the asymmetry near equiatomic composition can be universally well-characterized by two specially selected microscopic structure, which can be known a priori without any information about interactions or temperature: The key role is the class of spatial constraint. Based on the facts, we provide analytical expression of temperature dependence of disordered structure, and demonstrate its validity and applicability by predicting short-range order parameters of practical alloys compared with full thermodynamic simulation.
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无序结构的组成不对称:空间约束的作用
当系统组成(如原子或粒子)的空间约束给定时,平衡态非相互作用系统的无序结构相对于等原子组成是对称的。同时,当成分之间的相互作用被引入时,这种对称性通常被打破,自然出现成分不对称。尽管这种依赖于温度的不对称性来自于系统中的多体相互作用,但我们在此澄清,等原子组成附近的不对称性可以普遍地很好地表征为两种特殊选择的微观结构,它们可以在没有任何相互作用或温度信息的情况下先验地知道:关键作用是空间约束类。根据实际情况,给出了无序结构温度依赖性的解析表达式,并通过对实际合金的短期有序参数的预测与全热力学模拟对比,验证了其有效性和适用性。
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