Structure of liquid alkaline earth metals and metal alloys using a new transferable local pseudopotential
Küçük Resim Yok
Tarih
2003
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this work, we have obtained the structural properties of liquid Ca, Sr and Ba near their melting points using the thermodynamically self consistent liquid state theory, the variational modified hypernetted chain (VMHNC) approximation with the effective pair potentials which are derived from the second order perturbation theory using the recently proposed transferable electron-ion potential of Fiolhais and co-workers. One has been noted that this potential is non realistic for the alkaline earths (Ca, Sr, Ba) because of the strongly nonlocal character. In this work, it has been shown that the computed structure factors and pair distribution functions near their melting points are in good agreement with experimental data. It has been also applied to the liquid alloys to predict the pair interactions and the partial structure factors by taking Li-Ba. as a model alloy. The structural properties of Li-Ba alloys are presented for different concentrations by comparing with experimental data.
Açıklama
Anahtar Kelimeler
Alkaline Earth Metals; Effective Potentials; Liquid Structure; Pseudopotentials, Barium; Binary Alloys; Calcium; Computational Methods; Liquid Metals; Melting; Perturbation Techniques; Strontium; Thermodynamics; Effective Potentials; Liquid Structure; Alkaline Earth Metal Alloys
Kaynak
Journal of Optoelectronics and Advanced Materials
WoS Q Değeri
Scopus Q Değeri
Q4
Cilt
5
Sayı
5
