TAILIEUCHUNG - Influence of temperature on the microstructure and phase transition of a CaSiO3 bulk model

This paper studies the influence of temperature 500 K, 1500 K, 2500 K, 3500 K and 4000 K on the microstructure and phase transition of a CaSiO3 bulk model using the Molecular Dynamics method with the Born-Mayer pair interaction potential and periodic boundary conditions. | JOURNAL OF SCIENCE OF HNUE DOI Mathematical and Physical Sci. 2016 Vol. 61 No. 7 pp. 88-97 This paper is available online at http INFLUENCE OF TEMPERATURE ON THE MICROSTRUCTURE AND PHASE TRANSITION OF A CaSiO3 BULK MODEL Nguyen Trong Dung Nguyen Thi Ha and Nguyen Chinh Cuong Faculty of Physics Hanoi National University of Education Abstract. This paper studies the influence of temperature 500 K 1500 K 2500 K 3500 K and 4000 K on the microstructure and phase transition of a CaSiO3 bulk model using the Molecular Dynamics method with the Born-Mayer pair interaction potential and periodic boundary conditions. The obtained samples were analyzed through the radial distribution function RDF and the coordination number angle distribution size energy and phase transition were determined using the relation between temperature and energy. The calculated results show that temperature influences the microstructure and phase transition of a CaSiO3 bulk model. In addition the samples at different temperatures have the different couplings Si-Si Si-O O-O Si-Ca O-Ca and Ca-Ca and the different coordination numbers SiO4 SiO5 SiO6 CaO3 CaO4 CaO5 CaO6 CaO7 CaO8 and CaO9 . Keywords Temperature microstructure Molecular Dynamics CaSiO3 bulk model. 1. Introduction In recent years an increasing number of studies on CaSiO3 perovskite have been done. CaSiO3 is not stable at high pressure 1 2 . It is an important component which characterizes the versatility of glass 3 . In studying the microstructure of CaSiO3 many methods can be used including X-ray diffraction 4 and EXAFS spectroscopic analysis 5 6 . In particular the couplings 17O and 29Si have been detected in the material using neutron diffraction 7 8 . The results show that in this material there are two types of isotopes A silica tetrahedral lattice with Ca as the lattice controller and Ca-O with coordination number 6. Neutron diffraction results show that there are differences in the .

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