Colloquium Schedule

Colloquium: Thursday, October 6, 4:10 PM, Lewis Lab 316

Overlooked Oxides: High-Throughput Computational Search for New Thermoelectric and Ferroelectric Oxides

Kevin Garrity

Research Associate
National Institute of Standards and Technology

The Inorganic Crystal Structure Database, maintained at NIST, contains over 100,00 crystal structures that are known to exist and could potentially have exploitable functional properties. However, most materials have limited or no data on functional properties, which makes uncovering useful new materials a challenging and often haphazard process. High-throughput searches based on first principles calculations provide a way to speed up materials discovery by screening hundreds or thousands of materials for suitability in applications, before performing any experiments. This talk will present two high-throughput searches that focus on transition metal oxides and related materials. In the first  section, we develop computationally efficient predictors to screen for n-type thermoelectric oxides, for use in power generation. Oxides have a variety of potential advantages as thermoelectrics, but high quality candidate materials are still lacking. In the second section, we screen for previously overlooked ferroelectric oxides.  While prototypical ferroelectrics like Pb Ti03 and Ba Ti03 have been heavily studied, new mechanisms for ferroelectricity may hold advantages in applications as piezoelectrics or multiferroics. In both cases, we find a variety of interesting candidate materials.

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Physics and Astronomy Colloquia are usually scheduled for Thursdays at 4:10 PM in Lewis Lab room 316. Refreshments and snacks are available in the nearby coffee room at 3:45 PM.


Physics Colloquium Schedule for FALL 2016

Click on Title below for past or upcoming Announcements (where available), and Speaker name for website.        

September 1Andrew NorrisRutgers Univ.Acoustic Metamaterials, Phononics Crystals
and Applications
September 8Asif ud-DoulaPenn State ScrantonStrong Winds of Magnetic Massive Stars
September 14Mildred DresselhausMITSPECIAL PUBLIC LECTURE: Great Scientists I Have Worked With and What I Learned from Each
September 15Mildred DresselhausMITResearch Advances as Size Gets Increasingly Small
September 22Yara YinglingNorth Carolina StateMolecular Modeling of Structure and Salt-Responsive Morphology of DNA-Based Materials
September 29A. T. Charlie JohnsonUniv. of PennsylvaniaTwo-Dimensional Materials: Science and Applications
October 6Kevin GarrityNISTOverlooked Oxides: High-Throughput Computational Search for New Thermoelectric and Ferroelectric Oxides
October 13Tabetha BoyajianYale Univ.-
October 20Cristina MarchettiSyracuse Univ.-
October 27Abraham NitzanUniv. of Pennsylvania-
November 3John CrockerUniv. of Pennsylvania-
November 10Brooks ThomasLafayette College-
November 17Mike LisaOhio State Univ.-
November 24ThanksgivingNo Colloquium-
December 1Shamit KachruStanford Univ.-
December 8Martin Ostoja-StarzewskiU. Illinois Urbana-Cham.Randomness in Mechanics of Materials
December 15---