Semi-empirical potentials for CuI
Küçük Resim Yok
Tarih
2005
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Natl Inst Optoelectronics
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
We have investigated the prospects for developing semi-empirical model potentials for use in the studies of structural properties of CuI with integral equation theories. The point of view adopted requires that only short range two atom and three atom interactions appear. A three-body potential of Tersoff has been tasted with the hypernetted chain integral equation by calculating the pair correlation function for CuI at 710 K. The two-body and three-body Kohen-Tully-Stillinger empirical interatomic potential has been applied. The structural results of liquid CuI have been compared with experiment and those obtained by rigid ion potentials.
Açıklama
2nd International Workshop on Amorphous and Nanostructured Chalcogenides -- JUN 20-24, 2005 -- Sinaia, ROMANIA
Anahtar Kelimeler
Semi-Empirical Potentials, Cui, Structure, Molecular-Dynamics Simulation, Computer-Simulation, Ionic-Conduction, Pair Potentials, Silicon, Metals, Cubr, Cucl, Coordination, Transition
Kaynak
Journal Of Optoelectronics And Advanced Materials
WoS Q Değeri
Q2
Scopus Q Değeri
Q4
Cilt
7
Sayı
4
