By performing density functional theory plus U calculations, we systematically study the structural, electronic, and magnetic properties of U02 under uniaxial tensile strain. The results show that the ideal tensile st...
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By performing density functional theory plus U calculations, we systematically study the structural, electronic, and magnetic properties of U02 under uniaxial tensile strain. The results show that the ideal tensile strengths along the [100], [110], and [111] directions are 93.6, 2Z7, and 16.4 GPa at strains of 0.44, 0.24, and 0.16, respectively. After electronic-structure investigation for tensile stain along the [001] direction, we find that the strong mixed ionic/covalent character of U-O bond is weakened by the tensile strain and there will occur an insulator to metal transition at strain over 0.30.
This paper gives a systematic introduction to HMM,the heterogeneous multiscale methods,including the fundamental design principles behind the HMM philosophy and the main obstacles that have to be overcome when using H...
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This paper gives a systematic introduction to HMM,the heterogeneous multiscale methods,including the fundamental design principles behind the HMM philosophy and the main obstacles that have to be overcome when using HMM for a particular *** is illustrated by examples from several application areas,including complex fluids,micro-fluidics,solids,interface problems,stochastic problems,and statistically self-similar *** is given to the technical tools,such as the various constrained molecular dynamics,that have been developed,in order to apply HMM to these *** of mathematical results on the error analysis of HMM are *** review ends with a discussion on some of the problems that have to be solved in order to make HMM a more powerful tool.
We perform a first-principles computational tensile test on PuO_(2)based on density-functional theory within a local density approximation(LDA)+U formalism to investigate its structural,mechanical,magnetic and intrins...
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We perform a first-principles computational tensile test on PuO_(2)based on density-functional theory within a local density approximation(LDA)+U formalism to investigate its structural,mechanical,magnetic and intrinsic bonding properties in four representative directions:[001],[100],[110]and[111].The stress-strain relations show that the ideal tensile strengths in the four directions are 81.2,80.5,28.3 and 16.8 GPa at strains of 0.36,0.36,0.22 and 0.18,***[001]and[100]directions are prominently stronger than the other two directions since more Pu-0 bonds participate in the pulling *** charge and density of state analysis along the[001]direction,we find that the strong mixed ioni%ovalent character of the Pu-0 bond is weakened by tensile strain and PuO_(2)will exhibit an insulator-to-metal transition after tensile stresses exceeding about 79 GPa.
In this work we study a fractional SEIR biological model of a reaction–diffusion, using the non-singular kernel Caputo–Fabrizio fractional derivative in the Caputo sense and employing the Laplacian operator. In our ...
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In this work we study a fractional SEIR biological model of a reaction–diffusion, using the non-singular kernel Caputo–Fabrizio fractional derivative in the Caputo sense and employing the Laplacian operator. In our PDE model, the government seeks immunity through the vaccination program, which is considered a control variable. Our study aims to identify the ideal control pair that reduces the number of infected/infectious people and the associated vaccine and treatment costs over a limited time and space. Moreover, by using the forward–backward algorithm, the approximate results are explained by dynamic graphs to monitor the effectiveness of vaccination.
We develop a semiclassical model to describe the non-sequential double ionization of aligned diatomic molecules in an intense linearly polarized field. It is found that in the tunnelling regime, the oriented molecule ...
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We develop a semiclassical model to describe the non-sequential double ionization of aligned diatomic molecules in an intense linearly polarized field. It is found that in the tunnelling regime, the oriented molecule shows geometric effects on double ionization process when aligned parallel and perpendicular to the external field. Our results are qualitatively consistent with the recent experimental observations.
A family of finite difference schemes for the acoustic wave equation in heterogeneous media is introduced. The precision and computational cost are analyzed in two cases. First, a two-layered medium is considered. The...
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A family of finite difference schemes for the acoustic wave equation in heterogeneous media is introduced. The precision and computational cost are analyzed in two cases. First, a two-layered medium is considered. The order of convergence at the interface is derived for each scheme. Given an a priori accuracy on the solution, the computational cost is studied as a function of the order of accuracy of the finite difference scheme. It is demonstrated that this function has a minimum. The previous results are extended to the case of random media by a numerical study. Similar conclusions about precision and cost are found.
In this paper, we study the decay rates of the generalized Benjamin-Bona-Mahony equations in n-dimensional space. By using Fourier analysis for long wave and by applying the energy method for short wave, we obtain the...
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In this paper, we study the decay rates of the generalized Benjamin-Bona-Mahony equations in n-dimensional space. By using Fourier analysis for long wave and by applying the energy method for short wave, we obtain the Hm convergence rates of the solutions when the initial data are in the bounded subset of the phase space HmeRnTen P 3T. The optimal decay rates are obtained in our results and are found to be the same as the Heat equation.
We present a genetic algorithm [GA] for solving an ill-posed inverse problem from exploration geophysics, namely the estimation of a distribution of conductivities from a set of electrical current penetration depths. ...
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For more efficient training, it is of great significance to know the position-power relationship of riders of different types and genders on different venues for guiding riders' training. A number of previous stud...
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The influences of σ^＊ and Ф mesons, temperature and coupling constants of nucleons on the moment of inertia of the proto neutron star （PNS） are examined in the framework of relativistic mean field theory for the ...
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The influences of σ^＊ and Ф mesons, temperature and coupling constants of nucleons on the moment of inertia of the proto neutron star （PNS） are examined in the framework of relativistic mean field theory for the baryon octet {n, p, A, ∑^-, ∑^,∑^＋,^-, ^0} system. It is found that, compared with that without considering σ^＊ and Ф mesons, the moment of inertia decreases. It is also found that the higher the temperature, the larger the incompressibility and symmetry energy coefficient, and the larger the moment of inertia of a PNS. The influence of temperature and coupling constants of the nucleons on the moment of inertia of a PNS is larger than that of the σ^＊ and Ф mesons.
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