Abstract Carbon ordering in supersaturated body-centered iron was investigated by means of atomic-scale simulations. Beyond the well-known Zener ordering of carbon atoms, our results reveal a first-order transition occurring upon temperature change when a single crystal is subjected to axial compression. This ordering produces orthorhombic martensite due to unequal carbon redistribution over the three octahedral interstitial sites. The resulting phase diagram is of the rare homotectoid type. Connection is made with the thermoelastic behavior of martensitic alloys, which proves to be similar to that of shape-memory alloys. Graphic Abstract

中文翻译：

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碳过饱和 bcc 铁的温度-应力相图，表现出“超越齐纳”排序

摘要 通过原子尺度模拟研究了过饱和体心铁中的碳排序。除了众所周知的碳原子齐纳排序之外，我们的结果还揭示了当单晶受到轴向压缩时温度变化时发生的一级转变。由于三个八面体间隙位点上的碳重新分布不均，这种排序会产生斜方马氏体。由此产生的相图是罕见的同晶型。马氏体合金的热弹性行为与形状记忆合金相似。图形摘要