The distributions of local structural units of calcium silicate melts were quantified by means of classical molecular dynamics simulation and a newly constructed structural thermodynamic model. The distribution of fiv...The distributions of local structural units of calcium silicate melts were quantified by means of classical molecular dynamics simulation and a newly constructed structural thermodynamic model. The distribution of five kinds of Si-O tetrahedra Qi from these two methods was compared with each other and also with the experimental Raman spectra, an excellent agreement was achieved. These not only displayed the panorama distribution of microstructural units in the whole composition range, but also proved that the thermodynamic model is suitable for the utilization as the subsequent application model of spectral experiments for the thermodynamic calculation. Meanwhile, the five refined regions mastered by different disproportionating reactions were obtained. Finally, the distributions of two kinds of connections between Qi were obtained, denoted as Qi-Ca-Qj and Qi-[Ob]-Qj, from the thermodynamic model, and a theoretical verification was given that the dominant connections for any composition are equivalent connections.展开更多
The accelerating factor （AF） method is a simple and appropriate way to investigate the atomic long-time deep diffusion at solid-solid interface. In the framework of AF hyperdynamics （HD） simulation, the relationsh...The accelerating factor （AF） method is a simple and appropriate way to investigate the atomic long-time deep diffusion at solid-solid interface. In the framework of AF hyperdynamics （HD） simulation, the relationship between the diffusion coefficient along the direction of z-axis which is normal to the Mg/Zn interface and temperature was investigated, and the AF＇s impact on the diffusion constant （D0） and activation energy （Q^＊） was studied. Then, two steps were taken to simulate the atomic diffusion process and the formation of new phases： one for acceleration and the other for equilibration. The results show that： the Arrhenius equation works well for the description of Dz with different accelerating factors; the AF has no effect on the diffusion constant Do in the case of no phase transition; and the relationship between Q＊ and Q conforms to Q^＊=Q/A. Then, the new Arrhenius equation for AFHD is successfully constructed as Dz=Doexp[-Q/（ART）]. Meanwhile, the authentic equilibrium conformations at any dynamic moment can only be reproduced by the equilibration simulation of the HD-simulated configurations. Key words： accelerating factor method; Arrhenius equation; two-steps scheme; Mg/Zn interface; hyperdynamic simulation展开更多
基金supported by the National Key Basic Research Program of China(973)(2012CB722805)National Natural Science Foundation of China(50504010,50974083,51174131)+1 种基金Joint Funds of National Natural Science Foundation of China-Steel,China(50774112)"Phosphor"Project of Shanghai Science and Technology Development Funds,China(07QA4021)~~
基金Project(2012CB722805)supported by the National Basic Research Program of ChinaProjects(50504010,50974083,51174131,51374141)supported by the National Natural Science Foundation of China+1 种基金Project(50774112)supported by the Joint Fund of NSFC and Baosteel,ChinaProject(07QA4021)supported by the Shanghai"Phosphor"Science Foundation,China
文摘The distributions of local structural units of calcium silicate melts were quantified by means of classical molecular dynamics simulation and a newly constructed structural thermodynamic model. The distribution of five kinds of Si-O tetrahedra Qi from these two methods was compared with each other and also with the experimental Raman spectra, an excellent agreement was achieved. These not only displayed the panorama distribution of microstructural units in the whole composition range, but also proved that the thermodynamic model is suitable for the utilization as the subsequent application model of spectral experiments for the thermodynamic calculation. Meanwhile, the five refined regions mastered by different disproportionating reactions were obtained. Finally, the distributions of two kinds of connections between Qi were obtained, denoted as Qi-Ca-Qj and Qi-[Ob]-Qj, from the thermodynamic model, and a theoretical verification was given that the dominant connections for any composition are equivalent connections.
基金Project (2012CB722805) supported by the National Basic Research Program of ChinaProjects (50974083, 51174131) supported by the National Natural Science Foundation of China+1 种基金Project (50774112) supported by the Joint Fund of NSFC and Baosteel, ChinaProject(07QA4021) supported by the Shanghai "Phosphor" Science Foundation, China
文摘The accelerating factor （AF） method is a simple and appropriate way to investigate the atomic long-time deep diffusion at solid-solid interface. In the framework of AF hyperdynamics （HD） simulation, the relationship between the diffusion coefficient along the direction of z-axis which is normal to the Mg/Zn interface and temperature was investigated, and the AF＇s impact on the diffusion constant （D0） and activation energy （Q^＊） was studied. Then, two steps were taken to simulate the atomic diffusion process and the formation of new phases： one for acceleration and the other for equilibration. The results show that： the Arrhenius equation works well for the description of Dz with different accelerating factors; the AF has no effect on the diffusion constant Do in the case of no phase transition; and the relationship between Q＊ and Q conforms to Q^＊=Q/A. Then, the new Arrhenius equation for AFHD is successfully constructed as Dz=Doexp[-Q/（ART）]. Meanwhile, the authentic equilibrium conformations at any dynamic moment can only be reproduced by the equilibration simulation of the HD-simulated configurations. Key words： accelerating factor method; Arrhenius equation; two-steps scheme; Mg/Zn interface; hyperdynamic simulation
