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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Type-I clathrate Ba _8Ni _xSi _(46-x): Phase relations, crystal chemistry and thermoelectric properties (Review)
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Type-I clathrate Ba _8Ni _xSi _(46-x): Phase relations, crystal chemistry and thermoelectric properties (Review)

机译：I型包合物Ba _8Ni _xSi _（46-x）：相关系，晶体化学性质和热电性质（综述）

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摘要

The phase relations, crystal structure and thermoelectric properties of the type-I solid solution Ba _8Ni _xSi _(46-x) were investigated. Based on X-ray diffraction, differential thermal analysis and electron probe microanalysis data, a partial phase diagram was constructed for the Si-rich part of ternary system Ba-Ni-Si at 800 °C. The solubility range of Ni in the clathrate-I phase at 800 °C was determined (2.9 ≤ x ≤ 3.8) and thermoelectric properties, namely electrical resistivity, Seebeck-coefficient and thermal conductivity, were measured in the temperature range from 300 to 850 K. A shift of the thermoelectric properties from a predominantly metallic to a more semiconducting behavior was observed for an increasing Ni-content. Density functional calculations revealed a significant decrease of the gap width in the density of states induced by the incorporation of Ni. Electrical resistivity and Seebeck coefficients for Ba _8Ni _xSi _(46-x) with 3.3 ≤ x ≤ 3.8 have been modeled within the rigid band approximation.
机译：研究了I型固溶体Ba _8Ni _xSi _（46-x）的相关系，晶体结构和热电性能。基于X射线衍射，差热分析和电子探针显微分析数据，在800°C下建立了三元体系Ba-Ni-Si的富硅部分的局部相图。确定了镍在800°C下在笼形I相中的溶解度范围（2.9≤x≤3.8），并在300至850 K的温度范围内测量了热电性能，即电阻率，塞贝克系数和热导率随着Ni含量的增加，观察到热电性质从主要为金属的转变为更半导体的行为。密度泛函计算表明，由于掺入Ni引起的态密度的间隙宽度显着减小。 Ba _8Ni _xSi _（46-x）具有3.3≤x≤3.8的电阻率和塞贝克系数已在刚性带近似中建模。

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