Abstract Martensite is a supersaturated solid solution of carbon in body-centered iron wherein interstitial carbon atoms preferentially occupy a single octahedral sublattice. Despite a century of research, the mechanism of this long-range ordering is still a subject of debate. Recently, Zener’s theory of ordering was challenged both experimentally and theoretically. In an attempt to settle the controversy, we investigated by density functional theory the ground states of Fe-C configurations having various degrees of order. We conclude that the fully Zener-ordered configurations are always the most stable energetically, thus confirming Zener’s theory. Comparison with mean-field elasticity and Ising-type modelling supports the elastic origin of Zener ordering.

中文翻译：

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马氏体中齐纳有序的稳定性：原子证据

摘要 马氏体是碳在体心铁中的过饱和固溶体，其中间隙碳原子优先占据单个八面体亚晶格。尽管经过了一个世纪的研究，这种远程排序的机制仍然是一个有争议的话题。最近，齐纳的排序理论在实验和理论上都受到了挑战。为了解决争议，我们通过密度泛函理论研究了具有不同有序度的 Fe-C 构型的基态。我们得出结论，完全齐纳有序的配置在能量上总是最稳定的，从而证实了齐纳的理论。与平均场弹性和 Ising 型建模的比较支持齐纳排序的弹性起源。