论文标题

$ r $ fe $ _ {4} $ sb $ _ {12} $的振动和结构属性($ r = $ na,k,ca,ca,sr,ba)

Vibrational and structural properties of the $R$Fe$_{4}$Sb$_{12}$ ($R=$Na, K, Ca, Sr, Ba) filled skutterudites

论文作者

de Abrantes, Juliana G., Cantarino, Marli R., Neto, Wagner R. da Silva, Freire, Victória V., Figueiredo, Alvaro G., Germano, Tarsis M., Mounssef Jr., Bassim, Bittar, Eduardo M., Leithe-Jasper, Andreas, Garcia, Fernando A.

论文摘要

$ r $ fe $ _ {4} $ sb $ _ {12} $ skutterudites的振动和​​弹性特性分别由温度$(t)$依赖性扩展的扩展X射线吸收良好结构(EXAFS)和压力$(P)$(p)$依赖性X射线衍射(XRD)实验。 $ r = $ k,ca和ba材料的fe $ k $ - edge exafs实验在$ t $ -interval $ 6 <t <t <300 $ k和xrd实验中进行了$ r = $ r = $ na,k,ca,ca,sr和ba的材料。从EXAFS中,我们获得了相关的Debye-Waller参数,因此分析了与Fe-y $(其中$ y = $ y = $ $ r $,fe或sb)散射路径相关的有效弹簧常数。我们的发现表明,在光阳离子的情况下,$ r = $ k或ca,$ r $ $原子相对较弱地与笼子耦合,在使人联想到爱因斯坦振荡器的情况下。 From the XRD experiments, we obtained the bulk modulus $B_{0}$ for all $R=$Na, K, Ca, Sr and Ba materials, with values ranging from $77$ GPa ($R=$ K) to $R=99$ GPa ($R=$ Ba) as well as the compressibility $β$ as a function of $P$.讨论了$β$作为$ r $填充物的函数的趋势,并表明它与简单的几何考虑因素无关,而与填充箱键合属性相关。

Vibrational and elastic properties of the $R$Fe$_{4}$Sb$_{12}$ skutterudites are investigated by, respectively, temperature $(T)$ dependent extended X-ray absorption fine structure (EXAFS) and pressure $(P)$ dependent x-ray diffraction (XRD) experiments. The Fe $K$-edge EXAFS experiments of the $R=$ K, Ca and Ba materials were performed in the $T$-interval $6<T<300$ K and XRD experiments of the $R=$ Na, K, Ca, Sr and Ba materials were performed in the $P$-interval $1\text{ atm }<P<16$ GPa. From EXAFS, we obtained the correlated Debye-Waller parameters that were thus analyzed to extract effective spring constants connected with the Fe-$Y$ (where $Y=$ either $R$, Fe or Sb) scattering paths. Our findings suggest that in the case of the light cations, $R=$ K or Ca, the $R$ atoms are relatively weakly coupled to the cage, in a scenario reminiscent to the Einstein oscillators. From the XRD experiments, we obtained the bulk modulus $B_{0}$ for all $R=$Na, K, Ca, Sr and Ba materials, with values ranging from $77$ GPa ($R=$ K) to $R=99$ GPa ($R=$ Ba) as well as the compressibility $β$ as a function of $P$. The trend in $β$ as a function of the $R$ filler is discussed and it is shown that it does not correlate with simple geometrical considerations but rather with the filler-cage bonding properties.

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