The EAM based effective pair potentials for the dynamic properties of liquid Cu
Küçük Resim Yok
Tarih
2007
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Science Sa
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The effective pair potentials based on the different versions of embedded atom method (EAM) have been applied to investigate the dynamic properties of liquid copper. The presented potentials are used for the first time for this purpose. The computations were carried out using the variational hypernetted chain (VMHNC) liquid state theory in order to obtain static structure factors and pair distribution functions as a function of temperature above its melting. The dynamical properties evaluated within the framework of the mode-coupling theory, using a self-consistent scheme have been also presented. The single-particle and collective time-dependent properties of liquid copper have computed and used to calculate one of the transport coefficient, namely the self-diffusion constant D. The values for the diffusion coefficients calculated by different versions of EAM based potentials are consistent with each other. The density-dependent effective pair potentials based on EAM have been considered and determined its effects on the collective dynamic properties such as the intermediate scattering functions and the dynamic structure factors. (C) 2007 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Metals, Transport Properties, Diffusion, Embedded-Atom-Method, Molecular-Dynamics, Transition-Metals, Thermodynamic Properties, Noble-Metals, Diffusion-Coefficients, Computer-Simulation, Model, Transport, Lithium
Kaynak
Materials Chemistry And Physics
WoS Q Değeri
Q1
Scopus Q Değeri
Q1
Cilt
103
Sayı
1
