Phase stability and thermodynamic properties of FeS polymorphs
Phase stability and thermodynamic properties of FeS polymorphs
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DOI：
10.1016/j.jpcs.2017.07.033
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发表时间：
2017-12
影响因子：
4
通讯作者：
U. Terranova;N. H. Leeuw
中科院分区：
文献类型：
--
作者：
U. Terranova;N. H. Leeuw
我们提出了一个Hubbard校正的密度泛函理论研究的FeS多晶型的晶格振动的准谐波理论的基础上。我们表明，第一温度转变的硫铁矿FeS不能涉及的MnP型FeS相，有时在文献中报道，而在0-100 GPa的压力范围内，在室温下的多晶型序列支持实验观察。虽然在临界压力上有一些差异，但Orab初始相图与X射线衍射研究结果一致。的热力学性质的硫铁铁是在良好的协议与测量，这有助于支持我们的预测的准确性，其他FeS阶段，是不太容易实验。
We present a Hubbard-corrected density functional theory investigation of FeS polymorphs based on the quasi-harmonic theory of lattice vibrations. We show that the first temperature transition of troilite FeS cannot involve the MnP-type FeS phase, as sometimes reported in the literature, while the sequence of polymorphs in the pressure range 0–100 GPa at room temperature supports the experimental observations. Although with some differences in the critical pressures, ourab initiophase diagram is in line with those derived from X-ray diffraction studies. The thermodynamic properties of troilite FeS are in good agreement with those measured, which lends support to the accuracy of our predictions for the other FeS phases that are less accessible experimentally.