Molecular dynamics simulations of the interface between amorphous and crystalline solids

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Oxide glasses in contact with crystalline ceramics exist in a number of important materials. While bulk properties of each component may be well understood for specific applications, the interfaces present in glass/crystal systems may modify overall material properties and understanding such interfaces is known to be important. Understanding the atomistic behavior of these interfaces is especially relevant, but is also experimentally difficult to achieve. We have been using the molecular dynamics (MD) computer simulation technique, combined with experimental studies, to address the atomistic behavior at the interface between glasses and crystals, especially as related to solid state oxide thin film batteries. Previous simulations in our lab showed that the orientation of the crystalline planes of a layered oxide cathode, V 2O 5, in contact with the solid electrolyte significantly affects Li ion transport into the cathode. Activation energies for this layered oxide are anisotropic, with a high activation barrier for Li intercalation into the cathode in the orientation that is observed experimentally. In the current simulations, results show the effect of an amorphous intergranular film present between the crystals in a polycrystalline vanadia on Li ion transport in the cathode. A model lithium silicate glass is used as the solid electrolyte while the cathode is a nanocrystalline vanadia (c-V 2O 5) with an amorphous V 2O 5 (a-V 2O 5) intergranular film (IGF) separating the crystals. The presence of the a-V 2O 5 IGF allows for rapid transport of Li ions into the cathode as well as intercalation into the vanadia crystals via the IGF.

Original languageEnglish
Title of host publicationProceedings - Electrochemical Society
Pages42-52
Number of pages11
VolumePV 2003-31
Publication statusPublished - 2006
Event204th Electrochemical Society Fall Meeting - Orlando, FL, United States
Duration: Oct 12 2003Oct 16 2003

Other

Other204th Electrochemical Society Fall Meeting
CountryUnited States
CityOrlando, FL
Period10/12/0310/16/03

Fingerprint

Molecular dynamics
Cathodes
Crystalline materials
Computer simulation
Crystals
Glass
Solid electrolytes
Intercalation
Oxides
Ions
Amorphous films
Crystal orientation
Oxide films
Silicates
Materials properties
Lithium
Activation energy
Chemical activation
Thin films

ASJC Scopus subject areas

  • Engineering(all)

Cite this

Garofalini, S., & Li, W. (2006). Molecular dynamics simulations of the interface between amorphous and crystalline solids. In Proceedings - Electrochemical Society (Vol. PV 2003-31, pp. 42-52)

Molecular dynamics simulations of the interface between amorphous and crystalline solids. / Garofalini, Steve; Li, W.

Proceedings - Electrochemical Society. Vol. PV 2003-31 2006. p. 42-52.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Garofalini, S & Li, W 2006, Molecular dynamics simulations of the interface between amorphous and crystalline solids. in Proceedings - Electrochemical Society. vol. PV 2003-31, pp. 42-52, 204th Electrochemical Society Fall Meeting, Orlando, FL, United States, 10/12/03.
Garofalini S, Li W. Molecular dynamics simulations of the interface between amorphous and crystalline solids. In Proceedings - Electrochemical Society. Vol. PV 2003-31. 2006. p. 42-52
Garofalini, Steve ; Li, W. / Molecular dynamics simulations of the interface between amorphous and crystalline solids. Proceedings - Electrochemical Society. Vol. PV 2003-31 2006. pp. 42-52
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