tailieunhanh - The influence of SiO2 doped concentration, temperature and pressure on the microstructure of Al2O3(SiO2)x bulk model

This paper looks at the influence of SiO2-doped concentration, temperature and pressure on the microstructure of the Al2O3(SiO2)x (ASx) bulk model using the Molecular Dynamics (MD) method with a Born-Mayer pair interaction potential and periodic boundary conditions. | JOURNAL OF SCIENCE OF HNUE DOI Mathematical and Physical Sci. 2015 Vol. 60 No. 7 pp. 162-168 This paper is available online at http THE INFLUENCE OF SIO2 -DOPED CONCENTRATION TEMPERATURE AND PRESSURE ON THE MICROSTRUCTURE OF Al2 O3 SiO2 x BULK MODEL Nguyen Trong Dung and Nguyen Chinh Cuong Faculty of Physics Hanoi National University of Education Abstract. This paper looks at the influence of SiO2 -doped concentration temperature and pressure on the microstructure of the Al2 O3 SiO2 x ASx bulk model using the Molecular Dynamics MD method with a Born-Mayer pair interaction potential and periodic boundary conditions. The ASx model was created by changing the doping concentration SiO2 x with x 1 x 2 and x 3 at a temperature of 3 500 K and a pressure of 25 GPa. When models with the most suitable concentration were obtained we maintained a pressure of 25 GPa and reduced the temperature to 2 500 K 1 500 K and 500 K or kept the temperature unchanged and reduced the pressure to 20 GPa 15 GPa 10 GPa 5 GPa and 0 GPa. The models were analyzed using radial distribution functions RDF the coordination number the energy the size and the length of couplings between atoms. Obtained results showed that there was an influence of doping concentration temperature and pressure on the microstructure of Al2 O3 SiO2 x bulk model. Keywords Microstructure Al2 O3 . SiO2 x bulk model Molecular Dynamics. 1. Introduction Oxide materials such as Al2 O3 SiO2 Fe2 O3 and GeO2 are widely used in many industries. In particular the mixed oxide Al2 O3 SiO2 x ASx is used in ceramic technology and petrochemical technology and this material is also the basic component of the earth s crust. Research on Al2 O3 SiO2 and ASx materials are of great interest today. Some works on Al2 O3 SiO2 2 AS2 materials have shown that there was an influence of pressure on the microstructure 1 and an influence of the phase transition process on the mechanical properties 2 . In .