Logo RUB
  • Institute
    • ICAMS
      • Mission
      • Structure
      • Members
      • Fellows
    • Departments & Research Groups
      • Atomistic Modelling and Simulation
      • Scale-Bridging Thermodynamic and Kinetic Simulation
      • Micromechanical and Macroscopic Modelling
      • Artificial Intelligence for Integrated Material Science
      • Computational Design of Functional Interfaces
      • Scale-Bridging Simulation of Functional Composites
      • Materials Informatics and Data Science
      • High-Performance Computing in Materials Science
    • Central Services
      • Coordination Office
      • IT
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information
 
ICAMS
ICAMS
MENÜ
  • RUB-STARTSEITE
  • Institute
    • ICAMS
    • Departments & Research Groups
    • Central Services
  • Research
    • Overview
    • Publications
    • Software and Data
    • Collaborative research
    • Research networks
    • Young enterprises
  • Teaching
    • Overview
    • Materialwissenschaft B.Sc.
    • Materials Science and Simulation M.Sc.
    • ICAMS Graduate School
    • Student Projects
  • News & Events
    • Overview
    • News
    • Seminars and Workshops
    • Conferences
  • Services
    • Overview
    • Contact
    • Open positions
    • Travel information
Home » Research » Publications

Just another WordPress site - Ruhr-Universität Bochum

Unraveling self-doping effects in thermoelectric TiNiSn half-Heusler compounds by combined theory and high-throughput experiments

M. Wambach, R. Stern, S. Bhattacharya, Pawel Ziolkowski, Eckhard Müller, G. Madsen, A. Ludwig

Advanced Electronic Materials, 2, 1500208, (2016)

DOI: 10.1002/aelm.201500208

Download: BibTEX

The control of the carrier concentration is a key topic in the optimization of the thermoelectric power factor. It depends intricately on the defect chemistry of a host phase (here: TiNiSn) and the boundary conditions set by competing phases. The large impact of a slight off-stoichiometry in the intermetallic half-Heusler phase TiNiSn makes combinatorial techniques ideally suited for systematic optimization of its thermoelectric performance. In this work, computational thermochemistry, combinatorial synthesis, and high-throughput characterization are combined to obtain a complete map of the thermoelectric power factor for the Ti–Ni–Sn system. The role of the chemical potential of the constituents in determining the detailed nonstoichiometric composition of the intermetallic half-Heusler phase TiNiSn is elucidated. This work not only confirms the assumption of a large phase-width in terms of Ni surplus but also demonstrates that TiNiSn phases with a relatively large Ti surplus can be produced. This can serve as a new route for achieving high carrier concentrations by self-doping in the ternary system Ti–Ni–Sn. The defect thermochemistry calculations for the carrier concentration are in excellent agreement with the experimental results. The findings of this work suggest new ways of improving the thermoelectric performance of half-Heusler phases such as TiNiSn.

back
{"type":"article", "name":"m.wambach20162", "author":"M. Wambach and R. Stern and S. Bhattacharya and Pawel Ziolkowski and Eckhard Müller and G. Madsen and A. Ludwig", "title":"Unraveling selfdoping effects in thermoelectric TiNiSn halfHeusler compounds by combined theory and highthroughput experiments", "journal":"Advanced Electronic Materials", "volume":"2", "OPTnumber":"2", "OPTmonth":"2", "year":"2016", "OPTpages":"1500208", "OPTnote":"", "OPTkey":"", "DOI":"10.1002/aelm.201500208"}
Logo RUB
  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Ruhr-Universität Bochum
Universitätsstraße 150
44801 Bochum

  • Open positions
  • Travel information
  • Imprint
  • Privacy Policy
  • Sitemap
Seitenanfang Kontrast N