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quaternary arsenide oxides YZnAsO and LaZnAsO were studied using density-functional theory (DFT) within generalized gradient approximation (GGA). The band structure along the higher symmetry axes... and LaZnAsO. Key words: YZnAsO/LaZnAsO; density-functional theory; generalized gradient approximation; electronic structure; optical properties 1 Introduction The quaternary oxypnictides layered......
that as coverage increases, S-Mg and C-Mg interaction weakens. Keywords: adsorption; chemisorptions; density function theory; generalized gradient approximation; high coordinate; charge density 1 Introduction... the generalized gradient approximation (GGA) for the exchange-correlation functional. The Vienna ab initio Simulation Package (VASP) [14-16] is used in the calculation. For the GGA exchange-correlation......
) within generalized gradient approximation (GGA). The GGA calculated structural parameters are in agreement with the experimental results. Population analysis suggests that the chemical bonding in YZnAsO...; generalized gradient approximation; Voigt, Reuss and Hill’s approximations 1 Introduction The quaternary oxypnictide layered compounds REZnPO (RE=Y, La-Nd, Sm, Gd, Dy, Ho) and REZnAsO (RE=Y, La-Nd, Sm......
Article ID: 1003-6326(2005)02-0473-05 Higher order asymptotic fields for mode Ⅰ crack in functionally gradient material DAI Yao(戴 耀)1, YAN Xiu-fa(燕秀发)1 (Department of Engineering Mechanics, Academy of Armored Force Engineering, Beijing 100072, China) Abstract: Higher order stress fields for a mode Ⅰ crack perpendicular to the direction of property variation in a functionally gradient......
Effect of plastic deformation on microstructure and hardness of AlSi/Al gradient composites ZHANG Wei-wen(张卫文), LUO Zong-qiang(罗宗强), XIA Wei(夏 伟), LI Yuan-yuan(李元元) School of Mechanical... layers, i.e. the external pure aluminum, internal Al-Si alloy and the transition gradient layer, are maintained after compression as well as rolling processing. With the decrease in thickness......
on the projector augmented wave method and the generalized gradient approximation. The calculated results show that the stacking fault and unstable stacking fault energies are affected by the atomic.... Generalized gradient approximation made simple[J]. Physical Review Letters, 1996, 77(18): 3865-3868. [12] MONKHORST H J, PACK J D. Special points for Brillouin- zone integrations[J]. Physical Review B, 1976......
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J. Cent. South Univ. (2016) 23: 201-208 DOI: 10.1007/s11771-016-3063-7 Characteristics of unsteady flow in porous media while considering threshold pressure gradient with Green’s function CAO Ren-yi... Greenwood Village, Colorado 80111, USA Central South University Press and Springer-Verlag Berlin Heidelberg 2016 Abstract: The flow behavior in porous media with threshold pressure gradient (TPG) is more......
) Abstract: Based on the theory of generalized gradient elastic beam,the influence of surface effect on the wave behavior of carbon nanotubes(CNTs) in free space and elastic medium was studied. CNTs... of generalized gradient elastic shear beam considering the surface effect was established. The dispersion relation of bending wave in CNTs was derived,which was verified by the results of molecular dynamics......
J. Cent. South Univ. (2016) 23: 869-879 DOI: 10.1007/s11771-016-3134-9 Dynamic rupture and crushing of an extruded tube using artificial neural network (ANN) approximation method Javad Marzbanrad1... 6-blade cutting tools are presented in Table 1. 4 Artificial neural network (ANN) 4.1 Approximation method Artificial neural networks (ANN) is one of the most powerful tools which can recognize......