Session A17: Focus Session: Thermoelectrics - Nanostructured and Oxide TE

8:00 AM–11:00 AM, Monday, February 27, 2012
Room: 252A

Sponsoring Units: DMP GERA FIAP
Chair: Li Shi, University of Texas at Austin

Abstract ID: BAPS.2012.MAR.A17.5

Abstract: A17.00005 : Assessing the thermoelectric properties of sintered compounds via high-throughput ab initio calculations

9:12 AM–9:24 AM

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Authors:

  Shidong Wang
    (Department of Mechanical Engineering and Materials Science, Duke University)

  Zhao Wang
    (LITEN, CEA-Grenoble, 17 rue des Martyrs, 38054 Grenoble Cedex 9, France)

  Wahyu Setyawan
    (Department of Mechanical Engineering and Materials Science, Duke University)

  Natalio Mingo
    (LITEN, CEA-Grenoble, 17 rue des Martyrs, 38054 Grenoble Cedex 9, France)

  Stefano Curtarolo
    (Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University)

In order to identify promising thermoelectric materials, we study several thousand compounds from the ICSD database. In particular, we consider nano-grained sintered power thermoelectric compounds with the high-throughput {\it ab initio} \textsf{AFLOW} framework (http://aflowlib.org and http://materials.duke.edu/aflow.html). By regression analysis, we find that the power factor is positively correlated to electronic band gap, carrier effective mass, and the number of atoms per unit cell. This work illustrates the important role that experimental and theoretical databases can play in the development of novel materials.

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2012.MAR.A17.5