Calculations of atomic dynamics in simple liquid metals

Colakoguilari M., DALGIÇ S., DALGIÇ S.

Journal of Optoelectronics and Advanced Materials, cilt.7, sa.4, ss.1993-2000, 2005 (SCI-Expanded, Scopus) identifier

  • Yayın Türü: Makale / Özet
  • Cilt numarası: 7 Sayı: 4
  • Basım Tarihi: 2005
  • Dergi Adı: Journal of Optoelectronics and Advanced Materials
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1993-2000
  • Anahtar Kelimeler: Dynamics properties, Self-diffusion, Simple liquid metals
  • Trakya Üniversitesi Adresli: Evet

Özet

We present several dynamical properties of liquid Li, Rb, and Cs near their melting points. They have been evaluated within the framework of the mode-coupling theory, using a self-consistent scheme that uses as input data only the static structure functions and the interatomic pair potantials of the simple liquid metals. In this work we have used the interatomic pair potential which is derived from second order perturbation theory with Fiolhais electron-ion pseudopotential. We carried out theoretical results to compute single-particle and collective time-dependent properties of liquid metals, and thereby to calculate their self diffusion constants. We have discussed our results in comparison with both experiment and molecular dynamics simulation.