Atomic, Electronic, and Magnetic Structure of Iron-Based Sigma-Phases

机译：铁基西格玛相的原子，电子和磁性结构

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A combination of ab initio total energy calculations with Calphad approach is applied to model the site occupancy and thermodynamic properties of the Fe-Cr, Co-Cr, Fe-V, and Fe-Mo binary sigma-phases as a function of composition and temperature. For each binary sigma-phase the parameters of the model are the ab initio calculated total energies of so-called end-member compounds, which represent all the 2~5=32 variants of complete occupancy of each of the five crystallographically inequivalent sites by one or the other alloy component. The paramagnetic state of the sigma-phases has been taken into account within the disordered local moment approach. The Fe and Co atoms are found to retain high spin moments when they occupy high-coordination-number sites in the structure. Using our model we were able to reproduce the experimentally observed site occupancy in the FeCr sigma-phase. The calculated site occupancies in the Co-Cr, Fe-V, and Fe-Mo sigma-phases are also presented and discussed.

机译：从头算起总能量计算与Calphad方法相结合，可用于模拟Fe-Cr，Co-Cr，Fe-V和Fe-Mo二元σ相的位点占有率和热力学性质随成分和温度的变化。对于每个二元sigma相，模型的参数是从头算起的所谓末端成员化合物的总能量，代表五个晶体学上不等价位点中的每一个的2〜5 = 32个完全占据的所有变体或其他合金成分。在无序局部矩方法中已考虑到了sigma相的顺磁状态。当Fe和Co原子在结构中占据高配位数时，它们会保留高自旋矩。使用我们的模型，我们能够重现实验观察到的FeCrσ相中的位点占有率。还介绍并讨论了在Co-Cr，Fe-V和Fe-Moσ相中计算出的位点占据率。

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《Symposium Proceedings vol.842; Symposium on Integrative and Interdisciplinary Aspects of Intermetallics; 20041129-1201; Boston,MA(US)》|2004年|P.517-522|共6页
会议地点 BostonMA(US)
作者
Pavel A. Korzhavyi; Bo Sundman; Malin Selleby; Boerje Johansson;
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Department of Materials Science and Engineering, Royal Institute of Technology (KTH), SE-100 44 Stockholm, SWEDEN;

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正文语种 eng
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Atomic, Electronic, and Magnetic Structure of Iron-Based Sigma-Phases

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