Fe-N和Fe-C奥氏体合金中短程有序的从头算模拟
Ab-initio modeling of the short range order in Fe-N and Fe-C austenitic alloys
摘要：
本文研究了含氮奥氏体的原子结构。采用高精度从头计算方法计算了面心立方Fe晶格中原子间相互作用N-N对势。这些势被用于Fe-N系统中短程有序的Monte Carlo模拟。发现在面心立方Fe晶格中，氮原子可能是部分有序的。在这种情况下，含氮奥氏体的原子结构的特征在于在位于第三配位层中的N原子上具有短程有序的Fe 6 N相的可用性。
英文摘要：
In the present paper, we have studied atomic structure of nitrogenous austenite. High precision ab-initio calculation was utilized for the calculation of the pair potentials of interatomic interactions N-N in FCC Fe lattice. These potentials were used for the Monte Carlo modeling of the short range order in the Fe-N system. It was discovered that in FCC Fe lattice, nitrogen atoms might be partially ordered. In this case, atomic structure of nitrogenous austenite is characterized by availability of the Fe6N phase with the short range order over the N atoms located in the third coordination sphere.
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