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Fatih Ahmet Celik,Hasan Yazgil 한국물리학회 2020 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.76 No.5
In this study, the orientational order of two important transition metals, nickel and copper, are simulated by using a molecular dynamics (MD) simulation with a semi-empirical potential energy function based on the embedded atom model for systems. The local order of atomic structures is investigated by using bond order parameters at slow and fast cooling rates during the crystallization process. In addition, the radial distribution function (RDF) is calculated to determine the structural properties of the systems. All these physical parameters are analysed under 0 and 5 GPa pressures.
Celik Fatih Ahmet 한국세라믹학회 2022 한국세라믹학회지 Vol.59 No.5
In this study, the SiO 2 –Na 2 O–Al 2 O 3 system was designed by a quantum mechanical method based on density functional theory (DFT). The Na 2 O and Al 2 O 3 were located on specific sites of silika (SiO 2 ) structure. The geometrical optimization was applied to the system through self-consistent charge density functional tight binding (SCC-DFTB) to obtain the most stable structure. SCC-DFTB based molecular dynamics (MD) method was performed to create a SiO 2 –Na 2 O–Al 2 O 3 glassy structure. In this context, the temperature of the model system was dropped from 2000 to 300 K with a high cooling rate and the model system was waited at 300 K for relaxation of the glassy structure. For understanding the glass–ceramic forma- tion, the structural characterization was analysed by partial radial distribution function (RDF). The elastic modulus and total density of states (DOS) were calculated for realizing the mechanical and electronic properties of system. As a result, these results can provide a reference for modeling SiO 2 –Na 2 O–Al 2 O 3 glass–ceramic.