Structure and atomic transport properties in liquid AsTe alloys using AMEAM based potentials
Küçük Resim Yok
Tarih
2007
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Natl Inst Optoelectronics
Erişim Hakkı
info:eu-repo/semantics/closedAccess
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.
Açıklama
5th International Romanian Conference on Advanced Materials -- SEP 11-14, 2006 -- Bucharest, ROMANIA
Anahtar Kelimeler
Liquid Arsenic-Tellurium Alloys, Structure, Analytic Modified Embedded Atorn Method, Self-Diffusion Coefficient, Semiconductor-Metal Transition, Alkaline-Earth Metals, Thermodynamic Properties, Peierls Distortion, Dynamic Properties, Te Mixtures, Ab-Initio, Model, Defects
Kaynak
Journal Of Optoelectronics And Advanced Materials
WoS Q Değeri
Q3
Scopus Q Değeri
Q4
Cilt
9
Sayı
6
