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Effects of Pressure on Structural, Mechanical, and Electronic Properties and Stability of FexSiy Compounds
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2020-04-28 , DOI: 10.1002/pssb.202000083 Gao-Min Wang 1 , Wei Zeng 2 , Xia Xu 1 , Wei-Hong Liu 1 , Bin Tang 3 , Dai-He Fan 1 , Qi-Jun Liu 1 , Xiang-Hui Chang 1 , Mi Zhong 1
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2020-04-28 , DOI: 10.1002/pssb.202000083 Gao-Min Wang 1 , Wei Zeng 2 , Xia Xu 1 , Wei-Hong Liu 1 , Bin Tang 3 , Dai-He Fan 1 , Qi-Jun Liu 1 , Xiang-Hui Chang 1 , Mi Zhong 1
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Herein, the pressure dependence of the structural, mechanical, and electronic properties is investigated for Fe2Si, FeSi, Fe3Si, α‐FeSi2, β‐FeSi2, Fe5Si3, and Fe11Si5 in the pressure range of 0–100 GPa based on density functional theory. The calculated lattice constants are in good agreement with the experimental results. The order of the thermodynamic stability of the seven structures is FeSi > Fe5Si3 > Fe2Si > β‐FeSi2 > Fe11Si5 > α‐FeSi2 > Fe3Si. The electronic properties are analyzed including density of states and band structures. The mechanical properties of FeSi, Fe2Si, Fe5Si3, α‐FeSi2, and β‐FeSi2 are studied thoroughly: The elastic constants are obtained under different pressures; the mechanical stability under the considered pressures is evaluated by the stability criteria. The results show that FeSi, Fe5Si3, and β‐FeSi2 are mechanically stable at pressures from 0 to 100 GPa; Fe2Si is unstable under compression; and α‐FeSi2 is unstable in the range of 60–100 GPa. The values of B, G, and E are calculated, which indicate that the ability to resist deformation of the material increases with the increase in pressure. The B/G values are calculated, suggesting that both Fe5Si3 and Fe2Si are ductile materials; the brittle–tough transition is observed in FeSi, α‐FeSi2, and β‐FeSi2.
中文翻译：
压力对FexSiy化合物的结构，机械和电子性能及稳定性的影响
在此，结构，机械，和电子特性的压力相关性进行了研究用于铁2的Si，硅铁，铁3的Si，α-硅铁2，β-硅铁2，铁5的Si 3，和Fe 11的Si 5中的压力根据密度泛函理论，范围为0–100 GPa。计算出的晶格常数与实验结果吻合良好。七个结构的热力学稳定性的顺序为FeSi> Fe 5 Si 3 > Fe 2 Si> β‐FeSi 2 > Fe 11 Si 5 > α‐FeSi 2 > Fe3 Si。分析电子性能，包括状态密度和能带结构。硅铁，铁的机械性能2硅，铁5的Si 3，α-硅铁2和β-硅铁2是彻底的研究：该弹性常数在不同压力下获得的; 在考虑的压力下的机械稳定性通过稳定性标准进行评估。结果表明，硅铁，铁5的Si 3，和β-硅铁2是在0〜100GPa的压力机械稳定; Fe 2 Si在压缩下不稳定。和α-硅铁2是在60-100 GPA的范围是不稳定的。B的值，G和E的计算结果表明，抵抗材料变形的能力随压力的增加而增加。的乙/ ģ值被计算，这表明这两种铁5的Si 3和Fe 2硅是韧性材料; 在硅铁脆韧转变观察，α-硅铁2和β-硅铁2。
更新日期：2020-04-28
中文翻译：
压力对FexSiy化合物的结构，机械和电子性能及稳定性的影响
在此，结构，机械，和电子特性的压力相关性进行了研究用于铁2的Si，硅铁，铁3的Si，α-硅铁2，β-硅铁2，铁5的Si 3，和Fe 11的Si 5中的压力根据密度泛函理论，范围为0–100 GPa。计算出的晶格常数与实验结果吻合良好。七个结构的热力学稳定性的顺序为FeSi> Fe 5 Si 3 > Fe 2 Si> β‐FeSi 2 > Fe 11 Si 5 > α‐FeSi 2 > Fe3 Si。分析电子性能，包括状态密度和能带结构。硅铁，铁的机械性能2硅，铁5的Si 3，α-硅铁2和β-硅铁2是彻底的研究：该弹性常数在不同压力下获得的; 在考虑的压力下的机械稳定性通过稳定性标准进行评估。结果表明，硅铁，铁5的Si 3，和β-硅铁2是在0〜100GPa的压力机械稳定; Fe 2 Si在压缩下不稳定。和α-硅铁2是在60-100 GPA的范围是不稳定的。B的值，G和E的计算结果表明，抵抗材料变形的能力随压力的增加而增加。的乙/ ģ值被计算，这表明这两种铁5的Si 3和Fe 2硅是韧性材料; 在硅铁脆韧转变观察，α-硅铁2和β-硅铁2。
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