Yayın:
A Molecular Dynamics Study on Ag3SI Lattice Parameters Evolution with Temperature

Basit öğe sayfası
dc.contributor.authorOztek, H. O.
dc.contributor.authorKavanoz, H. B.
dc.contributor.authorYilmaz, M.
dc.date.accessioned2026-06-27T14:22:19Z
dc.date.issued2018
dc.description.abstractAg3SI is one of Ag like superionic conductors which has a crystal structure of three distinct phases. It has a gamma phase with R3 space group below 157K and a beta phase with Pm 3 m space group between 157K and 519K. Ag3SI exists in its alpha phase with Im3m space group between 519K and 829K. Structural properties of gamma, betta and alpha phases of Ag3SI are investigated by molecular dynamics simulation, using the Vashistha-Rahman type potentials. Molecular dynamic simulation was performed in NVE and NPT ensembles at different temperatures, varying from 5K up to 1000K. The calculations revealed that lattice parameters of Ag3SI are similar with the findings obtained through experimental data. The description of the pair distribution functions by molecular dynamics in all phases is in good agreement with neutron diffraction experiments.en
dc.description.urihttps://doi.org/10.1063/1.5078925
dc.identifier.doi10.1063/1.5078925
dc.identifier.isbn978-0-7354-1768-7
dc.identifier.issn0094-243X
dc.identifier.urihttps://hdl.handle.net/20.500.14981/59831
dc.identifier.volume2042
dc.identifier.wos000468358900053
dc.language.isoeng
dc.publisherAMER INST PHYSICS
dc.relation.conference34th International Physics Congress (IPS) of the Turkish-Physical-Society (TPS)
dc.relation.ispartofTURKISH PHYSICAL SOCIETY 34TH INTERNATIONAL PHYSICS CONGRESS (TPS34)
dc.subjectDIFFRACTION
dc.subjectMOTION
dc.subjectPhysics
dc.titleA Molecular Dynamics Study on Ag3SI Lattice Parameters Evolution with Temperature
dc.typeProceedings Paper
dspace.entity.typePublication
local.import.sourceWOS

Dosyalar

Koleksiyonlar

Yayınlar