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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >The half Heusler system Ti1+xFe1.33-xSb-TiCoSb with Sb/Sn substitution: phase relations, crystal structures and thermoelectric properties
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The half Heusler system Ti1+xFe1.33-xSb-TiCoSb with Sb/Sn substitution: phase relations, crystal structures and thermoelectric properties

机译：具有SB / SN替代的半风速系统TI1 + XFE1.33-XSB-TICOSB：相位关系，晶体结构和热电性能

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Investigations of phase relations in the ternary system Ti-Fe-Sb show that the single-phase region of the Heusler phase is significantly shifted from stoichiometric TiFeSb (reported previously in the literature) to the Fe-rich composition TiFe1.33Sb. This compound also exhibits Fe/Ti substitution according to Ti1+xFe1.33-xSb (-0.17 = x = 0.25 at 800 degrees C). Its stability, crystal symmetry and site preference were established by using X-ray powder techniques and were backed by DFT calculations. The ab initio modeling revealed TiFe1.375Sb to be the most stable composition and established the mechanisms behind Fe/Ti substitution for the region Ti1+xFe1.33-xSb, and of the Fe/Co substitution within the isopleth TiFe1.33SbTiCoSb. The calculated residual resistivity of Ti1+xFe1.33-xSb, as well as of the isopleths TiFe1.33Sb-TiCoSb, TiFe0.665Co0.5Sb-TiCoSb0.75Sn0.25 and TiFe0.33Co0.75Sb-TiCoSb0.75Sn0.25, are in a good correlation with the experimental data. From magnetic measurements and Fe-57 Mossbauer spectrometry, a paramagnetic behavior down to 4.2 K was observed for TiFe1.33Sb, with a paramagnetic Curie-Weiss temperature of -8 K and an effective moment of 1.11 mu B per Fe. Thermoelectric (TE) properties were obtained for the four isopleths Ti1+xFe1.33-xSb, TiFe1.33Sb-TiCoSb, TiFe0.665Co0.5Sb-TiCoSb0.75Sn0.25 and TiFe0.29Co0.78SbTiCoSb0.75Sn0.25 by measurements of electrical resistivity (rho), Seebeck coefficient (S) and thermal conductivity (.) at temperatures from 300 K to 823 K allowing the calculation of the dimensionless figure of merit (ZT). Although p-type Ti1+xFe1.33-xSb indicates a semi-conducting behavior for the Fe rich composition (x = -0.133), the conductivity changes to a metallic type with increasing Ti content. The highest ZT = 0.3 at 800 K was found for the composition TiFe1.33Sb. The TE performance also increases with Fe/Co substitution and reaches ZT = 0.42 for TiCo0.5Fe0.665Sb. No further increase of the TE performance was observed for th
机译：三元体系Ti-Fe-Sb中相关系的研究表明，Heusler阶段的单相区域从化学计量TiFesb（先前在文献中报道）中的单相区域显着转移到Fe富含Fe的组合物Tife1.33SB。该化合物还根据Ti1 + XFE1.33-XSB（-0.17 = x＆ = 0.25，在800℃下表现出Fe / Ti取代。通过使用X射线粉末技术建立其稳定性，晶体对称性和位点优选，并通过DFT计算来支持。 AB Initio建模显示TiGe1.375SB是最稳定的组合物，并建立了TI1 + XFE1.33-XSB区域的FE / TI替代的机制，以及ISOPLETH TIFE1.33SBTICOSB内的Fe / Co取代。 Ti1 + XFE1.33-XSB的计算剩余电阻率，以及Isopleths Tife1.33SB-TiCOSB，TIFE0.665CO0.5SB-TICOSB0.75SN0.25和TIFS0.33CO0.75SB-TICOSB0.75SN0.25与实验数据良好的相关性。从磁性测量和Fe-57莫斯堡素光谱法，为TIFE1.33SB观察到下降至4.2 k的顺磁性行为，具有-8 k的顺磁性居里 - Weiss温度和每种Fe的1.11μb的有效时刻。热电（TE）为四种isopleth + XFE1.33-XSB，TIFE1.333SB-TICOSB，TIFE0.660CO0.5SB-TICOSB0.75SN0.75SN0.75SN0.78SBTICOSB0.75SN0.25进行电气测量电阻率（RHO），塞贝克系数和导热系数（S）和导热率（。）在300k至823k的温度下，允许计算无量纲的优点（ZT）。虽然p型Ti1 + XFE1.33-XSB表示Fe富含组合物的半导体行为（X = -0.133），但导电率随着Ti含量的增加而变化到金属型。为组合物Tife1.33SB找到了800 k的最高Zt = 0.3。 TE性能也随Fe / Co取代而增加，达到Tico0.5Fe0.665SB的Zt = 0.42。没有观察到TE性能的进一步增加

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    Tavassoli A.; Grytsiv A.; Rogl G.; Romaka V. V.; Michor H.; Reissner M.; Bauer E.; Zehetbauer M.; Rogl P.;

  • 作者单位

    Univ Vienna Inst Mat Chem &

    Res Wahringerstr 42 A-1090 Vienna Austria;

    Univ Vienna Inst Mat Chem &

    Res Wahringerstr 42 A-1090 Vienna Austria;

    Univ Vienna Inst Mat Chem &

    Res Wahringerstr 42 A-1090 Vienna Austria;

    Lviv Polytech Natl Univ Dept Mat Sci &

    Engn Ustiyanovycha Str 5 UA-79013 Lvov Ukraine;

    TU Wien Inst Solid State Phys Wiedner Hauptstr 8-10 A-1040 Vienna Austria;

    TU Wien Inst Solid State Phys Wiedner Hauptstr 8-10 A-1040 Vienna Austria;

    TU Wien Inst Solid State Phys Wiedner Hauptstr 8-10 A-1040 Vienna Austria;

    Univ Vienna Fac Phys Phys Nanostruct Mat Boltzmanngasse 5 A-1090 Vienna Austria;

    Univ Vienna Inst Mat Chem &

    Res Wahringerstr 42 A-1090 Vienna Austria;

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  • 正文语种 eng
  • 中图分类 化学;无机化学;
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