An investigation of the local structure and dynamic properties of undercooled liquid silicon using the orbital-free ab-initio molecular dynamics method
Küçük Resim Yok
Tarih
2011
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer Heidelberg
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
We present results for the static and dynamic structural properties of undercooled liquid Si, at several temperatures between 1550K and 1100K, obtained through orbital-free ab-initio molecular dynamics simulations. The local bond angle distributions show a modest increase in the tetrahedral order upon decreasing the temperature. We also analyze the variation of several dynamic magnitudes and transport properties with temperature, showing a tendency to sustain shear waves for some wavevectors as undercooling is deepened. We compare our orbital-free ab-initio results with the limited experimental data available, as well as with results of other ab-initio simulations.
Açıklama
Anahtar Kelimeler
Electromagnetic-Levitation Technique, Molten Silicon, Phase-Transition, Density
Kaynak
European Physical Journal-Special Topics
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
196
Sayı
1
