Molecular dynamics simulations of liquid GeSe alloy: the first application of modified analytic embedded atom method (MAEAM)
Küçük Resim Yok
Tarih
2007
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Natl Inst Optoelectronics
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
We present the results of molecular dynamics (MD) simulations of liquid GeSe alloy near melting point using an effective pair potential based on modified analytic embedded atom method (MAEAM). The potential functions of MAEAM are parameterized by fitting to both solid and liquid state properties of pure Ge and Se. MD simulations have been performed to investigate the structure and the dynamical properties of liquid GeSe alloy. We have compared the total structure factor and pair correlation function, obtained in the MD simulations to the results of self consistent integral equation theory of Variational Modified Hypernetted Chain (VMHNC), experiment and other MD results. To describe the atomic dynamics in I-GeSe, we calculate the diffusion coefficient D which is directly related to the mean square atomic displacement. Viscosity of the liquid alloy is estimated by Stokes-Einstein formula. On the other hand, the MD results of dynamics in I-GeSe are compared with those obtained by the viscoelastic theory of fluids. The collective dynamic properties such as the intermediate scattering function and the dynamic structure factor have determined. We have analyzed the behaviour of self dynamic-structure factor computed in the frame of the viscoelastic model.
Açıklama
3rd International Conference on Amorphous and Nanostructured Chalcogenides -- JUL 02-06, 2007 -- Brasov, ROMANIA
Anahtar Kelimeler
Liquid Gese Alloys, Structure, Modified Analytic Embedded Atom Method, Method Model, Thermodynamic Properties, Transition-Metals, Potentials, Glasses, Fcc
Kaynak
Journal Of Optoelectronics And Advanced Materials
WoS Q Değeri
Q3
Scopus Q Değeri
Q4
Cilt
9
Sayı
10
