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

Positive and negative electrocaloric effect in BaTiO3 in the presence of defect dipoles

A. Grünebohm, Y.-B. Ma, K.-C. Meyer, K. Albe, B.-X. Xu

Physical Review B - Condensed Matter and Materials Physics, 94, 094113, (2016)

DOI: 10.1103/PhysRevB.94.094113

Download: BibTEX

The influence of defect dipoles on the electrocaloric effect (ECE) in acceptor doped BaTiO3 is studied by means of lattice-based Monte-Carlo simulations using a Ginzburg-Landau type effective Hamiltonian. Oxygen vacancy-acceptor associates are described by fixed local dipoles with orientation parallel or antiparallel to the external field. By a combination of canonical and microcanonical simulations the ECE is directly evaluated. Our results reveal that in the case of antiparallel defect dipoles the ECE can be positive or negative depending on the dipole density. Moreover, a transition from a negative to positive ECE can be observed when the external field increases. These transitions are due to the delicate interplay of internal and external fields and are explained by the domain structure evolution and related field-induced entropy changes. The results are in good qualitative agreement to those obtained by molecular dynamics simulations employing an ab initio based effective Hamiltonian. Finally, a modified electrocaloric cycle, which makes use of the negative ECE in the presence of defect dipoles, is proposed to enhance the cooling effect.

back
{"type":"article", "name":"a.grünebohm20169", "author":"A. Grünebohm and Y.-B. Ma and K.-C. Meyer and K. Albe and B.-X. Xu", "title":"Positive and negative electrocaloric effect in BaTiO$_3$ in the presence of defect dipoles", "journal":"Physical Review B - Condensed Matter and Materials Physics", "volume":"94", "OPTnumber":"9", "OPTmonth":"9", "year":"2016", "OPTpages":"094113", "OPTnote":"", "OPTkey":"", "DOI":"10.1103/PhysRevB.94.094113"}
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