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1.
Despite significant advances in first-principles calculation methods, there is no single exchange-correlation functional which predicts the ground state of materials without an error yet. We investigated how accurately ground states of binary semiconductors are described using 16 exchange-correlation functionals (with or without van der Waals corrections). LDA, PBEsol, SCAN (with or without rVV10 correction), and PBE with D3 van der Waals correction (zero or Becke-Johnson damping) show good predicting power. The lattice constants of stable phases were slightly better described by SCAN, PBEsol, PBE+D3 (Becke-Johnson damping), and MS2. We also propose a set of functionals to double-check the stability of new materials based on the majority vote. 相似文献
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A model is developed for the formation and propagation of cracks in a material sample that is heated at its top surface, pyrolyses, and then thermally degrades to form char. In this work the sample is heated uniformly over its entire top surface by a hypothetical flame (a heat source). The pyrolysis mechanism is described by a one-step overall reaction that is dependent nonlinearly on the temperature (Arrhenius form). Stresses develop in response to the thermal degradation of the material by means of a shrinkage strain caused by local mass loss during pyrolysis. When the principal stress exceeds a prescribed threshold value, the material forms a local crack. Cracks are found to generally originate at the surface in response to heating, but occasionally they form in the bulk, away from ever-changing material boundaries. The resulting cracks evolve and form patterns whose characteristics are described. Quantities examined in detail are: the crack spacing in the pyrolysis zone; the crack length evolution; the formation and nature of crack loops which are defined as individual cracks that have joined to form loops that are disconnected from the remaining material; the formation of enhanced pyrolysis area; and the impact of all of the former quantities on mass flux. It is determined that the mass flux from the sample can be greatly enhanced over its nominal (non-cracking) counterpart. The mass efflux profile qualitatively resembles those observed in Cone Calorimeter tests. 相似文献
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We investigate the statistics of polymer capture by a nanopore using Brownian dynamics simulations. It is found that when the velocity flux is greater than a critical velocity flux, the capture picture is a random selection process, otherwise it tends to a statistical process governed by energetic considerations. In addition, the chain ends capture probability decreases as the chain length increases and satisfies a power-law scaling of P0(N)~N-0.8. 相似文献
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Volker Elling. 《Mathematics of Computation》2006,75(256):1721-1733
A particular case of initial data for the two-dimensional Euler equations is studied numerically. The results show that the Godunov method does not always converge to the physical solution, at least not on feasible grids. Moreover, they suggest that entropy solutions (in the weak entropy inequality sense) are not well posed.
5.
ZHAO Ren ZHANG Li-Chun HU Shuang-Qi 《理论物理通讯》2006,46(10)
We generalize the method that is used to study corrections to Cardy-Verlinde formula due to generalized uncertainty principle and discuss corrections to Cardy-Verlinde formula due to generalized uncertainty principle in (anti)-de Sitter space. Because in de Sitter black hole spacetime the radiation temperature of the black hole horizon is different from the one of the cosmological horizon, this spacetime is a thermodynamical non-equilibrium spacetime. 相似文献
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将爆磁压缩等效为电流源的方法,对爆磁压缩发生器通过脉冲变压器对脉冲形成线充电进行了理论分析,得出爆磁压缩发生器在负载上产生电流波形(简称负载电流)为直线情况和任意电流波形情况下充电电流和充电电压的表达式。分析表明变压器耦合互感与负载电流随时间变化增长率是脉冲形成线充电的两个重要参数,脉冲形成线第一个充电电压峰值与变压器的耦合互感和负载电流波形斜率成正比,负载电流波形斜率的变化可以改变充电电压峰值的时间,斜率不断增加可以延长第一个充电电压峰值时间,从而可能增加充电电压的幅值,提高爆磁压缩发生器能量的利用效率。 相似文献
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