Fractional molecular field theory(FMFT)is a phenomenological theory that describes phase transitions in crystals with randomly distributed components,such as the relaxor-ferroelectrics and spin glasses.In order to ver...Fractional molecular field theory(FMFT)is a phenomenological theory that describes phase transitions in crystals with randomly distributed components,such as the relaxor-ferroelectrics and spin glasses.In order to verify the feasibility of this theory,this paper fits it to the Monte Carlo simulations of specific heat and susceptibility versus temperature of two-dimensional(2D)random-site Ising model(2D-RSIM).The results indicate that the FMFT deviates from the 2D-RSIM significantly.The main reason for the deviation is that the 2D-RSIM is a typical system of component random distribution,where the real order parameter is spatially heterogeneous and has no symmetry of space translation,but the basic assumption of FMFT means that the parameter is spatially uniform and has symmetry of space translation.展开更多
Hydrogenated microcrystalline silicon （~c-Si：H） films with a high deposition rate of 1.2nm/s were prepared by hot-wire chemical vapor deposition （HWCVD）. The growth-front roughening processes of the μc-Si..H fil...Hydrogenated microcrystalline silicon （~c-Si：H） films with a high deposition rate of 1.2nm/s were prepared by hot-wire chemical vapor deposition （HWCVD）. The growth-front roughening processes of the μc-Si..H films were investi- gated by atomic force microscopy. According to the scaling theory, the growth exponent β≈0.67, the roughness exponent α≈0.80,and the dynamic exponent 1/z = 0.40 are obtained. These scaling exponents cannot be explained well by the known growth models. An attempt at Monte Carlo simulation has been made to describe the growth process of μc-Si： H film using a particle reemission model where the incident flux distribution,the type and concentration of growth radical, and sticking,reemission,shadowing mechanisms all contributed to the growing morphology.展开更多
This paper applies a density functional theory （DFT） and grand canonical Monte Carlo simulations （GCMC） to investigate the physisorptions of molecular hydrogen in single-walled BC3 nanotubes and carbon nanotubes. ...This paper applies a density functional theory （DFT） and grand canonical Monte Carlo simulations （GCMC） to investigate the physisorptions of molecular hydrogen in single-walled BC3 nanotubes and carbon nanotubes. The DFT calculations may provide useful information about the nature of hydrogen adsorption and physisorption energies in selected adsorption sites of these two nanotubes. Furthermore, the GCMC simulations can reproduce their storage capacity by calculating the weight percentage of the adsorbed molecular hydrogen under different conditions. The present results have shown that with both computational methods, the hydrogen storage capacity of BC3 nanotubes is superior to that of carbon nanotubes. The reasons causing different behaviour of hydrogen storage in these two nanotubes are explained by using their contour plots of electron density and charge-density difference.展开更多
On the basis of analyzing some limitations in the existing algorithm, a modified Monte Carlo methodwas proposed to simulate two-dimensional normal grain growth. With the modified method. the simulated time exponent of...On the basis of analyzing some limitations in the existing algorithm, a modified Monte Carlo methodwas proposed to simulate two-dimensional normal grain growth. With the modified method. the simulated time exponent of grain growth attained n=0.49±0.01, which is very close to the theoretical value of the steady graingrowth n=0.5, indicating the possibility to investigate the total process of normal grain growth. The relationbetween the Hillert and the von Neumann equations were studied and identified, the Hillert's basic equation hasbeen found to hold during the normal grain growth. The grain size distribution was found to van continuouslyand slowly with the simulated time in the total growth process, the lognormal and the Hillert functions may betwo types of the expression forms during its transition, and the later seemingly corresponds at the distribution ofthe steady stage were n≈0.50.展开更多
Systematic comparison between computer simulation results and those predicted by Scheutjens-Fleer (SF) self-consistent-field theory is presented for the adsorption of diblock copolymers from a non-selective solvent on...Systematic comparison between computer simulation results and those predicted by Scheutjens-Fleer (SF) self-consistent-field theory is presented for the adsorption of diblock copolymers from a non-selective solvent on attractive surface. It is shown that although SF is a mean-field theory, it can qualitatively describe the adsorption phenomena of diblock copolymers. However, systematic discrepancy between the theory and simulation still exists. The approximations inherited in the mean-field theory such as random mixing inside a layer and the allowance of direct back folding may be responsible to those deviations.展开更多
The reflection of light ions, such as H+,3He+ and 4He+, with energies of 0.1- 10 keV, from Cu and Ni surface has been studied by Monte Carlo simulation and transport theory. The Monte Carlo simulation gives the detail...The reflection of light ions, such as H+,3He+ and 4He+, with energies of 0.1- 10 keV, from Cu and Ni surface has been studied by Monte Carlo simulation and transport theory. The Monte Carlo simulation gives the detail energy spectra for the reflected particles and their angular distribution for different incident angles. It shows that the reflected particle energy spectra can be approximately described by an analytical formula for the whole energy range, all the incident angles and different ion- target combination studied here. The reflected particle energy vs its average reflection angle to the surface normal can almost be expressed by a universal curve for all cases studied here. The reflection energy spectra are used for the calculation of the reflection coefficient by transport theory including the realistic surface correction. The present work is compared with both experimental measurement and other simulation codes.展开更多
基金Project supported by the Open Project of the Key Laboratory of Xinjiang Uygur Autonomous Region,China(Grant No.2021D04015)the Yili Kazakh Autonomous Prefecture Science and Technology Program Project,China(Grant No.YZ2022B021).
文摘Fractional molecular field theory(FMFT)is a phenomenological theory that describes phase transitions in crystals with randomly distributed components,such as the relaxor-ferroelectrics and spin glasses.In order to verify the feasibility of this theory,this paper fits it to the Monte Carlo simulations of specific heat and susceptibility versus temperature of two-dimensional(2D)random-site Ising model(2D-RSIM).The results indicate that the FMFT deviates from the 2D-RSIM significantly.The main reason for the deviation is that the 2D-RSIM is a typical system of component random distribution,where the real order parameter is spatially heterogeneous and has no symmetry of space translation,but the basic assumption of FMFT means that the parameter is spatially uniform and has symmetry of space translation.
文摘Hydrogenated microcrystalline silicon （~c-Si：H） films with a high deposition rate of 1.2nm/s were prepared by hot-wire chemical vapor deposition （HWCVD）. The growth-front roughening processes of the μc-Si..H films were investi- gated by atomic force microscopy. According to the scaling theory, the growth exponent β≈0.67, the roughness exponent α≈0.80,and the dynamic exponent 1/z = 0.40 are obtained. These scaling exponents cannot be explained well by the known growth models. An attempt at Monte Carlo simulation has been made to describe the growth process of μc-Si： H film using a particle reemission model where the incident flux distribution,the type and concentration of growth radical, and sticking,reemission,shadowing mechanisms all contributed to the growing morphology.
基金Project supported by Henan University of Technology Foundation (Grant No. 2009BS025)China Academy of Engineering Physics Foundation (Grant No. 2007B08008)
文摘This paper applies a density functional theory （DFT） and grand canonical Monte Carlo simulations （GCMC） to investigate the physisorptions of molecular hydrogen in single-walled BC3 nanotubes and carbon nanotubes. The DFT calculations may provide useful information about the nature of hydrogen adsorption and physisorption energies in selected adsorption sites of these two nanotubes. Furthermore, the GCMC simulations can reproduce their storage capacity by calculating the weight percentage of the adsorbed molecular hydrogen under different conditions. The present results have shown that with both computational methods, the hydrogen storage capacity of BC3 nanotubes is superior to that of carbon nanotubes. The reasons causing different behaviour of hydrogen storage in these two nanotubes are explained by using their contour plots of electron density and charge-density difference.
文摘On the basis of analyzing some limitations in the existing algorithm, a modified Monte Carlo methodwas proposed to simulate two-dimensional normal grain growth. With the modified method. the simulated time exponent of grain growth attained n=0.49±0.01, which is very close to the theoretical value of the steady graingrowth n=0.5, indicating the possibility to investigate the total process of normal grain growth. The relationbetween the Hillert and the von Neumann equations were studied and identified, the Hillert's basic equation hasbeen found to hold during the normal grain growth. The grain size distribution was found to van continuouslyand slowly with the simulated time in the total growth process, the lognormal and the Hillert functions may betwo types of the expression forms during its transition, and the later seemingly corresponds at the distribution ofthe steady stage were n≈0.50.
基金Supported by the National Natural Science Foundation of China(No. 20025618)the Doctoral Research Foundation by Ministry of Education of China (No.1999025103) and the Dawn Project of Education Committee of Shanghai.
文摘Systematic comparison between computer simulation results and those predicted by Scheutjens-Fleer (SF) self-consistent-field theory is presented for the adsorption of diblock copolymers from a non-selective solvent on attractive surface. It is shown that although SF is a mean-field theory, it can qualitatively describe the adsorption phenomena of diblock copolymers. However, systematic discrepancy between the theory and simulation still exists. The approximations inherited in the mean-field theory such as random mixing inside a layer and the allowance of direct back folding may be responsible to those deviations.
基金The Project Supported by the National Natural Science Foundation of China
文摘The reflection of light ions, such as H+,3He+ and 4He+, with energies of 0.1- 10 keV, from Cu and Ni surface has been studied by Monte Carlo simulation and transport theory. The Monte Carlo simulation gives the detail energy spectra for the reflected particles and their angular distribution for different incident angles. It shows that the reflected particle energy spectra can be approximately described by an analytical formula for the whole energy range, all the incident angles and different ion- target combination studied here. The reflected particle energy vs its average reflection angle to the surface normal can almost be expressed by a universal curve for all cases studied here. The reflection energy spectra are used for the calculation of the reflection coefficient by transport theory including the realistic surface correction. The present work is compared with both experimental measurement and other simulation codes.
