Determination of phonon dispersion relations by X-ray thermal diffuse scattering

Author(s):  
Ruqing Xu ◽  
Tai C. Chiang

AbstractThermal diffuse scattering (TDS) of X-rays from crystals contains information on phonons. This paper reviews the general theory of TDS and some recent experiments aimed at further developing TDS into a useful and efficient method for studying phonon dispersion relations.

MRS Advances ◽  
2016 ◽  
Vol 1 (48) ◽  
pp. 3263-3268
Author(s):  
Kyle M. McElhinny ◽  
Gokul Gopalakrishnan ◽  
Donald E. Savage ◽  
David A. Czaplewski ◽  
Max G. Lagally ◽  
...  

ABSTRACTNanostructures offer the opportunity to control the vibrational properties of via the scattering of phonons due to boundaries and mass disorder as well as through changes in the phonon dispersion due to spatial confinement. Advances in understanding these effects have the potential to lead to thermoelectrics with an improved figure of merit by lowering the thermal conductivity and to provide insight into electron-phonon scattering rates in nanoelectronics. Characterizing the phonon population in nanomaterials has been challenging because of their small volume and because optical techniques probe only a small fraction of reciprocal space. Recent developments in x-ray scattering now allow the phonon population to be evaluated across all of reciprocal space in samples with volumes as small as several cubic micrometers. We apply this approach, synchrotron x-ray thermal diffuse scattering (TDS), to probe the population of phonons within a Si/SiGe/Si trilayer nanomembrane. The distributions of scattered intensity from Si/SiGe/Si trilayer nanomembranes and Si nanomembranes with uniform composition are qualitatively similar, with features arising from the elastic anisotropy of the diamond structure. The TDS signal for the Si/SiGe/Si nanomembrane, however, has higher intensity than the Si membrane of the same total thickness by approximately 3.75%. Possible origins of the enhancement in scattering from SiGe in comparison with Si include the larger atomic scattering factor of Ge atoms within the SiGe layer or reduced phonon frequencies due to alloying.


The theory of diffuse X-ray scattering by a molecular crystal is given, it being stressed that the modes of vibration causing scattering are in general mixed translational and librational. The theory is applied to an idealized model of hexamethylenetetramine, making use of the elastic constants and the Raman frequency to determine some of the molecular interaction constants. Dispersion curves are calculated from which frequency distributions are obtained. These compare well with experimental data. The thermal diffuse scattering is calculated and compared with experiment, and with the predictions of more approximate theories. The similarity between all of these suggests that very careful measurement of X-ray intensities will be necessary before conclusions can be drawn about intermolecular forces in crystals.


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