Date(s) - Jul 19 2017
11:00 AM - 12:00 PM

Shasta Room, Bldg. 40, Room 361


Rattling or Diffusing: atomic dynamics from combined computational and experimental studies

 Dr. Wei Lai

Associate Professor

Department of Chemical Engineering and Materials Science, Michigan State University

Various materials properties, e.g. structural, thermal, electrical, are strongly affected by atomic dynamics.  However, our understanding of atomic dynamics in complex multicomponent materials are often limited because the desired spatial (Å), temporal (ps), and chemical (element) resolutions are often difficult to achieve with a single probe.  In this talk, I will illustrate our combined computational and experimental efforts to study anomalous vibrational (rattling) and diffusive dynamics of two energy materials:  tetrahedrite thermoelectrics and lithium garnet oxide superionics.  Results from force-field and DFT base molecular dynamics simulation and experimental probes such as synchrotron diffraction, EXAFS, neutron total-scattering, quasi-elastic neutron scattering, etc will be compared and discussed.