A molecular dynamics study of the static structure, thermodynamic and transport properties of liquid iron using the modified analytic embedded atom method
Küçük Resim Yok
Tarih
2006
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Using the modified analytic embedded atom method (MAEAM), we have carried out molecular dynamics (MD) simulation to compute structure,thermodynamic and transport properties of liquid iron. The Foiles type effective pair potential based on the MAEAM potential functions proposed by Quyang and co-workers are shown to predict the pair distribution function well near its melting. The calculated thermodynamic properties such as, the internal energy, Helmholtz free energy and entropy are in a good agreement with experimental data. The results for the computed self-diffusion coefficients are in reasonable agreement with experiments and other works. © TÜBİTAK.
Açıklama
Anahtar Kelimeler
Liquid Iron; Modified Analytic Embedded Atom Method; Molecular Dynamics, Computer Simulation; Free Energy; Iron; Liquid Metals; Thermodynamic Properties; Transport Properties; Liquid Iron; Modified Analytic Embedded Atom Method (Maeam); Self Diffusion Coefficients; Static Structures; Molecular Dynamics
Kaynak
Turkish Journal of Physics
WoS Q Değeri
Scopus Q Değeri
Q3
Cilt
30
Sayı
4
