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Structural properties of simulated liquid and amorphous TiO 2
Author(s) -
Van Hoang Vo
Publication year - 2007
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200642516
Subject(s) - amorphous solid , molecular dynamics , coordination number , materials science , octahedron , interatomic potential , periodic boundary conditions , thermodynamics , crystallography , amorphous metal , chemical physics , boundary value problem , chemistry , computational chemistry , crystal structure , physics , ion , organic chemistry , quantum mechanics
Structural properties of liquid and amorphous TiO 2 have been studied in a model containing 3000 particles under periodic boundary conditions with the pairwise interatomic potentials proposed by Matsui and Akaogi. Models have been obtained by cooling from the melt via molecular dynamics (MD) simulation. Structural properties of an amorphous model obtained at 350 K have been analyzed in details through the partial radial distribution functions (PRDFs), coordination number distributions, bond‐angle distributions and interatomic distances. Calculations show that calculated data agree well with the experimental ones. The evolution of structure upon cooling from the melt was observed and discussed. Calculations show that amorphous TiO 2 has a distorted octahedral network structure with the mean coordination number Z Ti–O ≈ 6.0 and Z O–Ti ≈ 3.0. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)