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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
2.
《自然科学进展(英文版)》2020,30(4):485-493
Microstructure, mechanical properties and wear resistance in an ultrafine-grained Al–Mg–Si alloy fabricated utilizing a combination of equal channel angular pressing (ECAP) and dynamic aging were investigated in this paper. The results indicated that the grain size of the ECAP alloy was significantly refined, i.e., to ~239 nm after three ECAP passes. Meanwhile, the yield and tensile strength of the ECAPed material reached 340 MPa and 445 MPa, respectively, while maintaining a significant uniform elongation of 14%. Wear resistance results demonstrated that the wear rate, wear depth and width of the ECAPed material decreased in comparison with the solution-treated (SST) and peak-aged (T6) conditions under a load range of 5–25 N. The adhesive wear that occurs in the undeformed specimens at 10 N does not appear in the ECAPed specimen at the same load, indicating that the ECAPed specimen delay the appearance of more serious wear mechanisms under certain loads. The cooperative interaction of high density nano-scale β" precipitates and dislocations resulted in a combination of super-high strength and good work hardening ability which suppressed the extension of cracks between the friction layer and the plastic deformation zone. As a consequence, the combination of ECAP and dynamic aging brings a significant improvement for antifriction performance of the 6061 aluminum alloy. 相似文献
3.
In order to improve the efficiency of 3D near-surface velocity model building, we develop a layer-stripping method using seismic first-arrival times. The velocity model within a Common Mid-Point (CMP) ... 相似文献
4.
将被试得分、理想反应距离和被试得分异常原理相结合,并加入属性计分下的被试得分特性,开发了用于多级评分情境下属性计分曼哈顿距离法(SA-MD),在不同条件下验证了SA-MD的稳定性和适宜性.通过模拟研究和实证研究表明:(i)从逻辑推导出SA-MD用于多级评分情境下Q矩阵修正更合理;(ii)在多种条件中,SA-MD 均有较优的修正效果,适用范围更广,稳定性更高;(iii)当小样本测验进行Q矩阵修正时,使用SA-MD方法可获得更优的效果. 相似文献
5.
6.
张锐 《科技情报开发与经济》2003,13(5):135-137
阐述了目前我国资本市场在体制、结构、功能、机制监管、市场主体等方面存在的缺陷,提出了修正资本市场缺陷的根本出路是制度创新。 相似文献
7.
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
8.
几率量子隐形传态的离子阱方案 总被引:2,自引:0,他引:2
本文提出了一个在分别囚禁于不同离子阱中的两个离子间实现几率量子隐形传态的简单方案,Alice对离子1和离子2的内态进行联合测量并通过经典通道告诉Bob测量结果,Bob利用一束经典驻波场激光与离子3相互作用并控制相互作用的时间就能够在离子3上最佳几率地重现离子1的初始内态. 相似文献
9.
The turbulent flow in a compound meandering channel with a rectangular cross section is one of the most complicated turbulent flows, because the flow behaviour is influenced by several kinds of forces, including centrifugal forces, pressure‐driven forces and shear stresses generated by momentum transfer between the main channel and the flood plain. Numerical analysis has been performed for the fully developed turbulent flow in a compound meandering open‐channel flow using an algebraic Reynolds stress model. The boundary‐fitted coordinate system is introduced as a method for coordinate transformation in order to set the boundary conditions along the complicated shape of the meandering open channel. The turbulence model consists of transport equations for turbulent energy and dissipation, in conjunction with an algebraic stress model based on the Reynolds stress transport equations. With reference to the pressure–strain term, we have made use of a modified pressure–strain term. The boundary condition of the fluctuating vertical velocity is set to zero not only for the free surface, but also for computational grid points next to the free surface, because experimental results have shown that the fluctuating vertical velocity approaches zero near the free surface. In order to examine the validity of the present numerical method and the turbulent model, the calculated results are compared with experimental data measured by laser Doppler anemometer. In addition, the compound meandering open channel is clarified somewhat based on the calculated results. As a result of the analysis, the present algebraic Reynolds stress model is shown to be able to reasonably predict the turbulent flow in a compound meandering open channel. Copyright © 2005 John Wiley & Sons, Ltd. 相似文献
10.