First-principles study of the effects of selected interstitial atoms on the generalized stacking fault energies,strength, and ductility of Ni

We analyze the influences of interstitial atoms on the generalized stacking fault energy （GSFE）, strength, and ductility of Ni by first-principles calculations. Surface energies and GSFE curves are calculated for the （112） （111） and / 101） （ 1 1 1） systems. Because of the anisotropy of the single crystal, the addition of interstitials tends to promote the strength of Ni by slipping along the （10T） direction while facilitating plastic deformation by slipping along the （115） direction. There is a different impact on the mechanical behavior of Ni when the interstitials are located in the slip plane. The evaluation of the Rice criterion reveals that the addition of the interstitials H and O increases the brittleness in Ni and promotes the probability of cleavage fracture, while the addition of S and N tends to increase the ductility. Besides, P, H, and S have a negligible effect on the deformation tendency in Ni, while the tendency of partial dislocation is more prominent with the addition of N and O. The addition of interstitial atoms tends to increase the high-energy barrier γmax, thereby the second partial resulting from the dislocation tends to reside and move on to the next layer.     

A higher-dimensional model of the nucleon-nucleon central potential

Based on a theory of extra dimensional confinement of quantum particles [E. R. Hedin, Physics Essays, 2012, 25（2）： 177], a simple model of a nucleon nucleon （NN） central potential is derived which quantitatively reproduces tile radial profile of other models, without adjusting any free pa- rameters. It is postulated that a higher-dimensional simple harmonic oscillator confining potential localizes particles into three-dimensional （3D） space, but allows for an ewmescent penetration of the particles into two higtmr spatial dimensions. Producing an effect identical with the relativistic quan- tum phenolnenon of zitterbewegung, the higher-dimensional oscillations of amplitude h（mc） call be alternatively viewed as a localized curvature of 3D space back and forth into the higher dimensions. The overall spatial curvature is proportional to the particle＇s extra-dimensional ground state wave function in tile higher-dimensional harmonic confining potential well. Minimizing the overlapping curvature （proportional to the energy） of two particles in proximity to each other, subject to the constraint that for the two particles to occupy the same spatial location one of them must be excited into the 1st excited state of the harmonic potential well, gives the desired NN potential. Specifying only the imcleon masses, the resulting potential well and repulsive core reproduces the radial profile of several published NN central potential models. In addition, the predicted height of the repulsive core, when used to estimate the maximum neutron star mass, matches well with the best estimates from relativistic theory incorporating standard nuclear matter equations of state. Nucleon spin, Coulomb interactions, and internal nucleon structure are not considered in the theory as presented in this article.     

题高一尺 技高一丈——立体几何三视图、直观图新题“破题法门”

人教版《普通高中课程标准实验教科书(数学必修2)》中,空间几何体的三视图和直观图的内容约2课时,第一课时学习1.2.1中心投影与平行投影和1.2.2空间几何体的三视图;第二课时学习1.2.3空间几何体的直观图,此部分内容是在学习空间几何体的结构特征之后,在尚未学习点、直线、平面的位置关系的情况下教学的,可以为立体几何部分的学习奠定基础,有利于培养学生学习立体几何的兴趣.这块内容的教学目标是让学生能通过"实物模型—三视图—直观图"这样一个相互转化的过程认识空间几何体,是培养学生空间想象能力的有效途径,而只有奠定了空间几何体的认知基础,立体几     

2015年第六届全国储层声学与测井技术前沿研讨会会议通知(第一号)

2015年第六届全国储层声学与测井技术前沿研讨会会议通知(第一号)     

第一过渡系金属手性双核催化剂和相应的非线性效应研究进展

第一过渡系金属(3d金属)手性双核配合物的研究已渗透到不对称催化、生物酶模拟、功能超分子材料、医药等众多领域,是当前非常具有吸引力和应用前景的研究热点.相比传统的单核金属有机催化剂,第一过渡系金属手性双核配合物因催化活性中心的增加以及双核间的协同作用,在许多对映选择性反应中表现出优异的性能.综述了近10年来,多种第一过渡系金属(V,Ti,Mn,Fe,Co,Ni,Cu,Zn)手性双核催化剂在不对称反应中研究进展,如不对称加成、动力学拆分、选择性氧化、不对称聚合等反应.同时,对基于同-或异-手性双核配合物的非线性效应研究近况进行了简单的探讨.     

Simulation of Viscoelastic Fluid Flows in Expansion Geometry Using Finite Volume Approach简

The simulation results on viscoelastic fluid flows in sudden expansion geometry with different expansion ratios are presented. Oldroyd-B, linear Phan-Thien-Tanner （L-PTT） and Finitely Extensible Nonlinear Elastic （FENE-P） based constitutive equations were applied in two-dimensional Cartesian coordinates. The governing equations in transient and fully developed regions were solved using open source software called OpenFOAM. The flow patterns, including velocity profiles, shear stresses and first normal stress differences in some horizontal and vertical sections are illustrated. In addition, effects of the fluid type, flow dynamics and expansion ratio on the flow and vortex patterns in transient and fully developed regions are presented and discussed. The presented results show that existences of vortices cause the inverse velocity and negative stresses in expansion regions of the channel which increase with increment of expansion ratio and Weissenberg number （We）. Furthermore, some dead spaces can be observed at channel expansion regions close to the wall which are also increased. The results also show that at low We numbers all fluids show close behavior while at high We numbers the FENE-P fluid behavior shows high divergence from that of the two other fluids.     

《化学进展》征稿简则

《化学进展》由中国科学院基础科学局、化学部、文献情报中心和国家自然科学基金委员会化学科学部共同主办,是我国唯一的以刊登化学领域综述和评论性文章为主的学术性期刊(月刊),读者可从中了解化学专业领域国内外研究动向、最新研究成果及发展趋势。本刊主     

氦原子能级的变分微扰计算

用变分微扰论计算了氦原子1S2S态两个能级的能量.先用单参数变分法计算,再进行二级微扰计算,改进了纯微扰论的结果,得到的能量值与实验数据较好相符.     

DFT Investigation on the Trans-cis Photoisomerization of Pentamethine Cyanine Dye Model Molecule

The trans-cis photoisomerization of pentamethine cyanine dye (Cy5) has been theoretically investigated by the analysis on an analogical molecule model. All possible isomers have been searched by rotating the different bridge C-C bonds of the model. The relative stability of the isomers for the ground and first excited states as well as the corresponding excitation mechanism has been envisaged by DFT and time-dependent DFT method. The results show different conjugation degree of the isomers resulting in different absorption energy upon the different C-C bridge bond rotation. From the analyses of electronic density distribution of the frontier orbitals, it is predicted that there is charge transfer besides the π-π* excitation for the cyanine dye model, which makes the mechanism and photo-properties different form those of other conjugated molecules.     

Study of Two Puzzled Questions on the Fullerene C_（70）：A First-principles Study

The cycloaddition reactions of NH to different bonds on C70 have been studied by the first-principles calculations.The results indicate that the reactivity of cycloaddition reactions is determined by the directional curvature,KD,and the larger binding energy of Eb on the bond C5-C'5 can be ascribed to the unique bond which can be treated as the shortest bond of(5.5)-SWCNT in the four [6,6] ring fusion bonds.This work also discloses that the energy gap of different spin states is decided by the electronic density,and that of the frontier obitals for the bond C5-C'5 is larger than the value for the C4-C'4 bond.Furthermore,the transition state investigation of the two bond addition reactions provides a reaction barrier of 11.10 kcal/mol for the NH cycloaddition to the C5-C'5 bond;whereas,the addition reaction on C4-C'4 is a spontaneous pathway.Herein,the dynamics effect illustrates the [2+1] cycloaddition reaction on the equatorial C5-C'5 bond to be unfavorable.