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@ARTICLE{Klobes:861217,
      author       = {Klobes, Benedikt and de Boor, Johannes and Alatas, Ahmet
                      and Hu, Michael Y. and Simon, Ronnie and Hermann, Raphael},
      title        = {{L}attice dynamics and elasticity in thermoelectric {M}g2
                      {S}i 1−x {S}nx},
      journal      = {Physical review materials},
      volume       = {3},
      number       = {2},
      issn         = {2475-9953},
      address      = {College Park, MD},
      publisher    = {APS},
      reportid     = {FZJ-2019-01738},
      pages        = {025404},
      year         = {2019},
      abstract     = {Lattice dynamics and elastic constants in Mg2Si1−xSnx
                      were investigated using resonant ultrasound spectroscopy,
                      Mössbauer spectroscopy, nuclear inelastic scattering, and
                      inelastic x-ray scattering. Increasing the Sn content x
                      results in smaller elastic constants, lower Sn specific
                      Debye temperature, lower speed of sound, and a softening of
                      acoustic Sn specific phonons. However, close to band
                      convergence at about x=0.6, the shear modulus is well below
                      the expected value, which suggests a pronounced connection
                      between band convergence and lattice dynamics in this
                      system. Based on the determined speed of sound and average
                      phonon group velocity, the importance of optical phonons for
                      lattice thermal conductivity is discussed, as the
                      significant reduction in both velocities would yield an
                      implausibly low lattice thermal conductivity of only about
                      $60\%$ of the experimental value. Sn specific thermodynamic
                      quantities calculated from the Sn specific density of phonon
                      states substantiate the general softening of lattice
                      vibrations upon substitution of Si by Sn. A major
                      contribution to the vibrational entropy is thus due to Sn
                      specific vibrational modes. The generalized density of
                      phonon states in Mg2Si1−xSnx derived from inelastic x-ray
                      scattering for one composition shows that vibrational modes
                      related to lightweight Mg and Si set in above 12.5 meV,
                      whereas Sn specific modes are concentrated around 11 meV.},
      cin          = {JCNS-2 / PGI-4 / JARA-FIT},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JCNS-2-20110106 / I:(DE-Juel1)PGI-4-20110106 /
                      $I:(DE-82)080009_20140620$},
      pnm          = {144 - Controlling Collective States (POF3-144) / 524 -
                      Controlling Collective States (POF3-524) / 6212 - Quantum
                      Condensed Matter: Magnetism, Superconductivity (POF3-621) /
                      6213 - Materials and Processes for Energy and Transport
                      Technologies (POF3-621) / 6G4 - Jülich Centre for Neutron
                      Research (JCNS) (POF3-623)},
      pid          = {G:(DE-HGF)POF3-144 / G:(DE-HGF)POF3-524 /
                      G:(DE-HGF)POF3-6212 / G:(DE-HGF)POF3-6213 /
                      G:(DE-HGF)POF3-6G4},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000459928900007},
      doi          = {10.1103/PhysRevMaterials.3.025404},
      url          = {https://juser.fz-juelich.de/record/861217},
}