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

Computer modeling of lithium phosphate and thiophosphate electrolyte materials

N. A. W. Holzwarth, N. D. Lepley, Y. Du

Journal of Power Sources, 196, 6870-6876, (2011)

DOI: 10.1016/j.jpowsour.2010.08.042

Download: BibTEX

In this work, several lithium phosphate and thiophosphate materials are modeled to determine their optimized lattice structures, their total energies, and their electronic structures. Included in this study are materials characterized by isolated phosphate and thiophosphate groups – Li3PS4 and Li3PO4 and materials characterized by phosphate and thiophosphate dimers – Li4P2S6 and Li4P2O6 and Li4P2S7 and Li4P2O7. In addition, the superionic conducting material Li7P3S11 is also modeled as are recently discovered crystalline argyrodite materials Li7PS6 and Li6PS5Cl. A comparison of Li ion vacancy migration in Li4P2S7 and Li4P2O7 shows the migration energy barriers in the thiophosphate to be smaller (less than one-half) than in the phosphate.

back
{"type":"article", "name":"n.a.w.holzwarth20118", "author":"N. A. W. Holzwarth and N. D. Lepley and Y. Du", "title":"Computer modeling of lithium phosphate and thiophosphate electrolyte materials", "journal":"Journal of Power Sources", "volume":"196", "OPTnumber":"16", "OPTmonth":"8", "year":"2011", "OPTpages":"6870-6876", "OPTnote":"", "OPTkey":"Solid electrolyte; computer modeling; lithium phosphate; lithium thiophosphate", "DOI":"10.1016/j.jpowsour.2010.08.042"}
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