Advanced Materials

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Theory, Modeling and Simulation

Neutron Scattering and Computational Modeling of Phonons in Thermoelectrics


Phonon mapping with reciprocal space tomography enables a complete reconstruction of the dynamical structure factor, S(Q, E).

Neutron scattering experiments probe the structure and dynamics of materials, which can be directly compared to theoretical models. Inelastic neutron scattering (INS) experiments at the Spallation Neutron Source (SNS) are now able to efficiently map excitations (phonons, spin-­‐waves, crystal field excitations, etc) throughout reciprocal space, generating extensive, complex, multi-­‐dimensional datasets. First-­‐principles modeling calculations of atomic dynamics are leveraged, in order to gain deeper insights and extract scientific content from INS measurements at the SNS.  The comparison with first-­‐principles calculations of phonon dispersions and lifetimes enables a detailed picture of the microscopic underpinnings of thermal transport, which is relevant to thermoelectrics and other materials, such as nuclear materials, semiconductor devices, and thermal barrier coatings."

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