The thermal conductivity of uranium dioxide in the temperature range of 300–2400 K was estimated by non-equilibrium molecular dynamics calculation using Fourier law.The Kawamura function was adopted as the interatomi...The thermal conductivity of uranium dioxide in the temperature range of 300–2400 K was estimated by non-equilibrium molecular dynamics calculation using Fourier law.The Kawamura function was adopted as the interatomic potential function.The calculated thermal conductivities are found to be strongly dependent on the temperature of the simulation cube.The thermal conductivity simulation results are compared with the experiment results and agreed well with the experimental results when the temperature is above 600 K.The thermal conductivities scale effects are found to be existed in uranium dioxide nanometer thin film.The approximate mean free paths of phonons in different temperatures can be examined.展开更多
We use non-equilibrium molecular dynamics simulations to calculate the self-diffusion coefficient, D, of a Lennard Jones fluid over a wide density and temperature range. The change in self-diffusion coefficient with t...We use non-equilibrium molecular dynamics simulations to calculate the self-diffusion coefficient, D, of a Lennard Jones fluid over a wide density and temperature range. The change in self-diffusion coefficient with temperature decreases by increasing density. For density ρ＊ = ρσ3 = 0.84 we observe a peak at the value of the self-diffusion coefficient and the critical temperature T＊ = kT/ε = 1.25. The value of the self-diffusion coefficient strongly depends on system size. The data of the self-diffusion coefficient are fitted to a simple analytic relation based on hydrodynamic arguments. This correction scales as N-α, where α is an adjustable parameter and N is the number of particles. It is observed that the values of a 〈 1 provide quite a good correction to the simulation data. The system size dependence is very strong for lower densities, but it is not as strong for higher densities. The self-diffusion coefficient calculated with non-equilibrium molecular dynamic simulations at different temperatures and densities is in good agreement with other calculations fronl the literature.展开更多
Classical molecular dynamics is used to investigate the equilibrium state of the surface region and interface of heteroepitaxial La2O3 thin films.Due to the lattice mismatch,heteroepitaxial thin films are subject to v...Classical molecular dynamics is used to investigate the equilibrium state of the surface region and interface of heteroepitaxial La2O3 thin films.Due to the lattice mismatch,heteroepitaxial thin films are subject to very large stress.For this reason the behavior of La2O3 thin films at SiO2interface becomes an important concern.Our result indicates that La2O3 can uniformly wet SiO2 surface.The properties of the simulated films are analyzed and the lack of any discernible crystalline phase in epitaxial La2O3 on SiO2 indicates that the lattice mismatch between SiO2 and La2O3 is sufficiently large to prevent the formation of even short-range orders in La2O3 film.展开更多
The lattice thermal conductivity of boron nitride nanoribbon（BNNR） is calculated by using equilibrium molecular dynamics（EMD） simulation method. The Green–Kubo relation derived from linear response theory is used...The lattice thermal conductivity of boron nitride nanoribbon（BNNR） is calculated by using equilibrium molecular dynamics（EMD） simulation method. The Green–Kubo relation derived from linear response theory is used to acquire the thermal conductivity from heat current auto-correlation function（HCACF）. HCACF of the selected BNNR system shows a tendency of a very fast decay and then be followed by a very slow decay process,finally,approaching zero approximately within 3 ps. The convergence of lattice thermal conductivity demonstrates that the thermal conductivity of BNNR can be simulated by EMD simulation using several thousands of atoms with periodic boundary conditions. The results show that BNNR exhibit lower thermal conductivity than that of boron nitride（BN） monolayer,which indicates that phonons boundary scatting significantly suppresses the phonons transport in BNNR. Vacancies in BNNR greatly affect the lattice thermal conductivity,in detail,only 1% concentration of vacancies in BNNR induce a 60% reduction of the lattice thermal conductivity at room temperature.展开更多
基金Supported by the Dean Fund of Graduate University of Chinese Academy of Sciences(085101DM03)
文摘The thermal conductivity of uranium dioxide in the temperature range of 300–2400 K was estimated by non-equilibrium molecular dynamics calculation using Fourier law.The Kawamura function was adopted as the interatomic potential function.The calculated thermal conductivities are found to be strongly dependent on the temperature of the simulation cube.The thermal conductivity simulation results are compared with the experiment results and agreed well with the experimental results when the temperature is above 600 K.The thermal conductivities scale effects are found to be existed in uranium dioxide nanometer thin film.The approximate mean free paths of phonons in different temperatures can be examined.
基金supported by the National Natural Science Foundation of China (Grant No. 51076128)the National High Technology Research and Development Program of China (Grant No. 2009AA05Z107)
文摘We use non-equilibrium molecular dynamics simulations to calculate the self-diffusion coefficient, D, of a Lennard Jones fluid over a wide density and temperature range. The change in self-diffusion coefficient with temperature decreases by increasing density. For density ρ＊ = ρσ3 = 0.84 we observe a peak at the value of the self-diffusion coefficient and the critical temperature T＊ = kT/ε = 1.25. The value of the self-diffusion coefficient strongly depends on system size. The data of the self-diffusion coefficient are fitted to a simple analytic relation based on hydrodynamic arguments. This correction scales as N-α, where α is an adjustable parameter and N is the number of particles. It is observed that the values of a 〈 1 provide quite a good correction to the simulation data. The system size dependence is very strong for lower densities, but it is not as strong for higher densities. The self-diffusion coefficient calculated with non-equilibrium molecular dynamic simulations at different temperatures and densities is in good agreement with other calculations fronl the literature.
基金supported by the MOST(No.2011CB935902,2010DFA72760 and 2013CB934000)
文摘Classical molecular dynamics is used to investigate the equilibrium state of the surface region and interface of heteroepitaxial La2O3 thin films.Due to the lattice mismatch,heteroepitaxial thin films are subject to very large stress.For this reason the behavior of La2O3 thin films at SiO2interface becomes an important concern.Our result indicates that La2O3 can uniformly wet SiO2 surface.The properties of the simulated films are analyzed and the lack of any discernible crystalline phase in epitaxial La2O3 on SiO2 indicates that the lattice mismatch between SiO2 and La2O3 is sufficiently large to prevent the formation of even short-range orders in La2O3 film.
基金Supported by the Natural Science Foundation of Hubei Province(2014CFB610)the Excellent Young Innovation Team Project of Hubei Province(T201429)
文摘The lattice thermal conductivity of boron nitride nanoribbon（BNNR） is calculated by using equilibrium molecular dynamics（EMD） simulation method. The Green–Kubo relation derived from linear response theory is used to acquire the thermal conductivity from heat current auto-correlation function（HCACF）. HCACF of the selected BNNR system shows a tendency of a very fast decay and then be followed by a very slow decay process,finally,approaching zero approximately within 3 ps. The convergence of lattice thermal conductivity demonstrates that the thermal conductivity of BNNR can be simulated by EMD simulation using several thousands of atoms with periodic boundary conditions. The results show that BNNR exhibit lower thermal conductivity than that of boron nitride（BN） monolayer,which indicates that phonons boundary scatting significantly suppresses the phonons transport in BNNR. Vacancies in BNNR greatly affect the lattice thermal conductivity,in detail,only 1% concentration of vacancies in BNNR induce a 60% reduction of the lattice thermal conductivity at room temperature.
