tailieunhanh - Investigation of pressure effect on the structure of 3Al2O3.2SiO2 system

This paper studies the structure of the Mullite system () by Molecular Dynamics simulation (MDs) using the Born–Mayer–Huggins pair interaction and periodic boundary conditions. The simulation was performed with model of 5250 atoms at different pressure and at 3500 K temperature. | VNU Journal of Science Mathematics Physics Vol. 35 No. 4 2019 72-78 Original Article Investigation of Pressure Effect on the Structure of System Pham Tri Dung1 Nguyen Quang Bau1 Nguyen Thi Thu Ha2 Mai Thi Lan2 1 VNU University of Science 334 Nguyen Trai Hanoi Vietnam 2 Hanoi University of Science and Technology 1 Dai Co Viet Hanoi Vietnam Received 15 July 2019 Revised 19 September 2019 Accepted 08 October 2019 Abstract This paper studies the structure of the Mullite system by Molecular Dynamics simulation MDs using the Born Mayer Huggins pair interaction and periodic boundary conditions. The simulation was performed with model of 5250 atoms at different pressure and at 3500 K temperature. The structural properties of the system were clarified through analysis of the pair radial distribution function the distribution of coordination number the bond angle and the link between adjacent TOx units. Keywords Molecular dynamics simulation Mullite structure Al2O3-SiO2 system. 1. Introduction In recent years oxide systems Al2O3 SiO2 Al2O3-SiO2 have received a lot of research attention of scientists. Al2O3-SiO2 system with the Al2O3 content at 60 mol has been studied by both experiments 1-3 and computer simulations 4-6 because it is a potential material for both traditional and advanced ceramics 7-9 . Further thanks to its high-temperature mechanical strength high creep and thermal-shock resistance low thermal expansion and dielectric constants and good transmission in the mid-infrared range is used widely in electronics optical applications 10 . Therefore the studying of structure of at different temperature and pressure conditions is necessary. The experiment studies 1 showed that the mean T-O distance T is Al Si for Al2O3-SiO2 glasses increases from to Å with increasing Al2O3 content. The mean coordination number for pair T-O is for Al2O3 content less 40 mole . Some studies showed

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