MODELLING THE COHESIVE ENERGY OF CHALCOGENIDE NANOPARTICLES
Küçük Resim Yok
Tarih
2009
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
A new technique for the optimization of the potential parameters of the modified analytic embedded atom method (MAEAM) which is Used for the simulation and theoretical calculation of metal nanoparticles has been developed ill this work. A size dependent cohesive energy model is proposed ill order to describe the melting evolution and diffusion behaviour of chalcogenide nanoparticles. The melting process of nanoparticles, which occurs ill three stages, has been analysized using molecular dynamics simulation and liquid state theories. The proposed scheme is applied to two different EAM function sets validated for outer and inner shells, respectively. The MAEAM potential parameters have been determined by fitting the cohesive energy and other physical properties at each level. This model has been applied to Se nanoparticles as a test case. It is compared with other theoretical models as well as the available experimental data.
Açıklama
NATO-Advanced-Study-Institute on Nanostructured Materials for Advanced Technological Applications -- JUN 01-13, 2008 -- Sozopol, BULGARIA
Anahtar Kelimeler
Nanoparticles, Cohesive Energy, Melting Process, Interatomic Potential
Kaynak
Nanostructured Materials For Advanced Technological Applications
WoS Q Değeri
N/A
Scopus Q Değeri
N/A
