Structure and atomic transport properties in liquid AsTe alloys using AMEAM based potentials

DALGIÇ S., ŞENGÜL S.

Journal of Optoelectronics and Advanced Materials, cilt.9, sa.6, ss.1699-1704, 2007 (SCI-Expanded, Scopus) identifier

  • Yayın Türü: Makale / Özet
  • Cilt numarası: 9 Sayı: 6
  • Basım Tarihi: 2007
  • Dergi Adı: Journal of Optoelectronics and Advanced Materials
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1699-1704
  • Anahtar Kelimeler: Analytic modified embedded atom method, Liquid arsenic-tellurium alloys, Self-diffusion coefficient, Structure
  • Trakya Üniversitesi Adresli: Evet

Özet

The static, dynamic structure and atomic transport properties of liquid AsTe alloys have been calculated using the integral equation theory with the effective pair potentials based on the analytic modified embedded atom method (AMEAM). The effective pair interactions are described with the potential functions recently proposed Hu and co-workers which are parametrized by fitting the cohesive energy, vacancy formation energy and equilibrium conditions of solid and liquid state properties of pure metals. In the structural calculations for liquid AsTe alloys, the thermodynamically self-consistent variational modified hypernetted chain (VMHNC) theory of liquids has been carried out to compute the partial static structure factors. The calculated single particle and collective dynamic properties have used to obtain the atomic transport properties, such as diffusion coefficients. The results have compared with available experimental data.