NPT simulation and hypernetted-chain calculations of SrCl 2
3rd International Advances in Applied Physics and Materials Science Congress, APMAS 2013, Antalya, Türkiye, 24 - 28 Nisan 2013, cilt.1569, ss.15-18, (Tam Metin Bildiri)
- Yayın Türü: Bildiri / Tam Metin Bildiri
- Cilt numarası: 1569
- Doi Numarası: 10.1063/1.4849219
- Basıldığı Şehir: Antalya
- Basıldığı Ülke: Türkiye
- Sayfa Sayıları: ss.15-18
- Anahtar Kelimeler: Molecular dynamics, NPT ensemble, SrCl2, hypernetted-chain
- Kırklareli Üniversitesi Adresli: Evet
Özet
Transition to fast-ion conducting phase and liquid phase of SrCl 2 was investigated the molecular dynamics simulation in constant pressure-temperature ensemble (NPT) and hypernetted-chain theory using the fully ionic rigid ion potential widely exist in literature. Both, the redig transition and melting temperatures were over estimated. Results suggest that a new pair potential is needed to model the interactions in SrCl 2 .