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

Just another WordPress site - Ruhr-Universität Bochum

Thermal stability of nanoscale ferroelectric domains by molecular dynamics modeling

A. Klomp, R. Khachaturyan, T. Wallis, K. Albe, A. Grünebohm

Physical Review Materials, 6, 104411, (2022)

DOI: 10.1103/PhysRevMaterials.6.104411

Download: BibTEX

Ultradense domain walls are increasingly important for many devices but their microscopic properties are so far not fully understood. Here we use molecular dynamic simulations to study the domain wall stability in the prototypical ferroelectric BaTiO3 combining core-shell pair potentials and a coarse-grained effective Hamiltonian. We transfer the discussion of the field-driven nucleation and motion of domain walls to thermally induced modifications of the wall without an external driving force. Our simulations show that domain wall dynamics and stability depend crucially on microscopic thermal fluctuations. Enhanced fluctuations at domain walls may result in the formation of critical nuclei for the permanent shift of the domain wall. If two domain walls are close—put in other words, when domains are small—thermal fluctuations can be sufficient to bring domain walls into contact and lead to the annihilation of small domains. This is even true well below the Curie temperature and when domain walls are initially as far apart as six unit cells. Such small domains are, thus, not stable and limit the maximum achievable domain wall density in nanoelectronic devices.

back
{"type":"article", "name":"a.klomp202210", "author":"A. Klomp and R. Khachaturyan and T. Wallis and K. Albe and A. Grünebohm", "title":"Thermal stability of nanoscale ferroelectric domains by molecular dynamics modeling", "journal":"Physical Review Materials", "volume":"6", "OPTnumber":"", "OPTmonth":"10", "year":"2022", "OPTpages":"104411", "OPTnote":"", "OPTkey":"", "DOI":"10.1103/PhysRevMaterials.6.104411"}
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