The correlation between coordination and bond angle distribution in network-forming liquids

• Autorzy: Hong N. V. , Huy N. V. , Hung P. K.
• Języki publikacji: EN

Abstrakty

EN

The structure and diffusion in SiO2 and Al2O3 liquids under pressure have been studied by molecular dynamics simulation.We show that although different states of considered liquids differ significantly in the number of TOx units and OTy linkages (T = Si, Al; x = 4, 5, 6; y = 2, 3, 4), their partial bond angle distributions (BAD) are identical. Furthermore, the total BADs are directly related to the partial BADs and coordination distribution. This result supports a technique to determine the fraction of TOx and OTy from the experimental bond angle distribution. The simulation also reveals the anomalous behavior of diffusion in silica liquid caused by the change in diffusion mechanisms occurring in low- and high-density models. The diffusion in alumina liquid also results from a similar mechanism like the one for high-density sample of silica liquid.

Słowa kluczowe

EN

simulation; bond angle distributions; silica; alumina; diffusion mechanism

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2012
• Tom: Vol. 30, No. 2
• Strony: 121--130
• Opis fizyczny: Bibliogr. 32 poz.

Twórcy

autor

Hong N. V.

autor

Huy N. V.

autor

Hung P. K.

• Institute of Engineering Physics, Hanoi University of Science and Technology, No 1 Dai Co Viet Road, Hanoi, Vietnam

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