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首页> 外文会议>Symposium on Thermoelectric Materials 1998-The Next Generation Materials for Small-Scale Refigeration and Power Generation Applications held November 30-December 3, 1998, Boston, Massachusetts, U.S.A. >Atomic displacement parameters: a useful tool in the search for new thermoelectric materials?
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Atomic displacement parameters: a useful tool in the search for new thermoelectric materials?

机译：原子位移参数：寻找新的热电材料的有用工具？

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摘要

The atomic displacement parameters (ADPs) measure the mena-square displacement amplitude of an atom about its equilibrium position in a crystal. It is demonstrated that the ADPs can be used to identify crystalline solids with unusually low lattice thermal conductivties. A low lattice thermal conductivity is essential in the design of thermoelectric materials with improved efficiencies. The atomic displacement parameters (ADPs) have been measured using powder neutron diffraction as a function of temperature for several clathrate-like compounds (R_xCo_4-_yFe_ySb_(12), where R chemical bounds la, Ce, Yb or Tl, x chemical bounds 0.22, 0.8, 1, y chemical bounds ; Tl_2SnTe_5 and Tl_2GeTe_5). The ADP data show that in each of the compounds one of the atoms is weakly bound and "rattels" within its atomic age. This atomic "rattling" severely reduces the ability of these crystals to conduct heat and in some cases the lattice thermal conductivity approaches the theoretical minimum value. In many clatherate-like compounds, the ADP can also be used to estimate the Einstein frequency of the "rattler", and to predict the existence of localized vibrational modes.
机译：原子位移参数（ADP）用于测量原子在晶体中平衡位置附近的面方位移振幅。已证明，ADP可以用于识别晶格导热率极低的结晶固体。在提高效率的热电材料设计中，低晶格导热系数是必不可少的。对于几种类笼形化合物（R_xCo_4-_yFe_ySb_（12），其中R化学键为la，Ce，Yb或Tl，x化学键为0.22， 0.8，1，y化学界; Tl_2SnTe_5和Tl_2GeTe_5）。 ADP数据显示，在每种化合物中，一个原子都是弱键合的，并且在其原子年龄内“不稳定”。这种原子的“嘎嘎作响”严重降低了这些晶体导热的能力，在某些情况下，晶格热导率接近理论最小值。在许多类似鼓泡状的化合物中，ADP还可以用于估计“响尾蛇”的爱因斯坦频率，并预测局部振动模式的存在。

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