Analytical Studies of the Cloud Droplet Spectral Dispersion Influence on the First Indirect Aerosol Effect

Atmospheric aerosols （acting as cloud condensation nuclei） can enhance the cloud droplet number concentration and reduce the cloud droplet size, and in turn affect the cloud optical depth, as well as the cloud albedo, and thereby exert a radiative influence on climate （the first indirect aerosol effect）. In this paper, based on various relationships between cloud droplet spectral dispersion （c） and cloud droplet number concentration （Nc）, we analytically derive the corresponding expressions of the cloud radiative forcing induced by changes in the cloud droplet number concentration. Further quantitative evaluation indicates that the cloud radiative forcing induced by aerosols for the different ^-Nc relationships varies from -29.1% to 25.2%, compared to the case without considering spectral dispersion （e = 0）. Our results suggest that an accurate description of e - Nc relationships helps to reduce the uncertainty of the first indirect aerosol effect and advances our scientific understanding of aerosol-cloud-radiation interactions.

Effect of P impurity on NiAlΣ5 grain boundary from first-principles study

First-principles calculations based on the density functional theory（DFT） and ultra-soft pseudopotential are employed to study the atomic configuration and charge density of impurity P in Ni Al Σ5 grain boundary（GB）. The negative segregation energy of a P atom proves that a P atom can easily segregate in the Ni Al GB. The atomic configuration and formation energy of the P atom in the Ni Al GB demonstrate that the P atom tends to occupy an interstitial site or substitute a Al atom depending on the Ni/Al atoms ratio. The P atom is preferable to staying in the Ni-rich environment in the Ni Al GB forming P–Ni bonds. Both of the charge density and the deformation charge imply that a P atom is more likely to bond with Ni atoms rather than with Al atoms. The density of states further exhibits the interactions between P atom and Ni atom, and the orbital electrons of P, Ni and Al atoms all contribute to P–Ni bonds in the Ni Al GB. It is worth noting that the P–Ni covalent bonds might embrittle the Ni Al GB and weakens the plasticity of the Ni Al intermetallics.

Alloying effects of V on stability,elastic and electronic properties of TiFe2 via first-principles calculations

The alloying effects of V on structural,elastic and electronic properties of TiFe_2 phase were investigated by the first-principles calculations based on the density functional theory.The calculated energy properties including cohesive energy and formation enthalpy indicate V atom would preferentially substitute on 6h sites of Fe atoms in the lattice of TiFe_2 to form the intermetallic Ti_4Fe_7(V).The calculated results of polycrystalline elastic parameters confirm that the plasticity of TiFe_2 would be improved with the addition of V.By discussing the percentage of elastic anisotropy,anisotropy in linear bulk modulus and directional dependence of elastic modulus,it is revealed that the anisotropy of TiFe_2 and Ti_4Fe_7(V) is small.Finally,the density of states,charge density distribution and Mulliken population for TiFe_2 and Ti_4Fe_7(V) were calculated,suggesting there is a mixed bonding with metallic,covalent and ionic nature in TiFe_2 and Ti_4Fe_7(V) compounds.These results also clarify that the reason for the improvement of plasticity with the addition of V in TiFe_2 is the weakened bonding of covalent feature between Ti and V atoms.

First-principles investigation of the concentration effect on equilibrium fractionation of Ca isotopes in forsterite

Previous theoretical studies have found that the concentration variations within a certain range have a prominent effect on inter-mineral equilibrium isotope fractionation(10^3 lna).Based on the density functional theory,we investigated how the average Ca–O bond length and the reduced partition function ratios(10^3 lnb)and103lna of 44 Ca/40 Ca in forsterite(Fo)are affected by its Ca concentration.Our results show that Ca–O bond length in forsterite ranges from 2.327 to 2.267 A with the Ca/(Ca+Mg)varying between a narrow range limited by an upper limit of 1/8 and a lower limit of 1/64.However,outside this narrow range,i.e.,Ca/(Ca+Mg)is lower than1/64 or higher than 1/8,Ca–O bond length becomes insensitive to Ca concentration and maintains to be a constant.Because the 10^3 lnb is negatively correlated with Ca–O bond length,the 10^3lnb significantly increases with decreasing Ca/(Ca+Mg)when 1/64<Ca/(Ca+Mg)<2/16.As a consequence,the 10^3lna between forsterite and other minerals also strongly depend on the Ca content in forsterite.Combining previous studies with our results,the heavier Ca isotopes enrichment sequence in minerals is:forsterite[orthopyroxene[clinopyroxene[calcite & diopside[dolomite[aragonite.Olivineand pyroxenes are enriched in heavier Ca isotope compared to carbonates.The 10^3lna between forsterite with a Ca/(Ca+Mg)of 1/64 and clinopyroxene(Ca/Mg=1/1,i.e.,diopside)is up to^0.64%at 1200 K.The large 103lnaFodiopsiderelative to the current analytical precision for Ca isotope measurements suggests that the dependence of10^3 lnaFo-diopsideon temperature can be used as a thermometer,similar to the one based on the 103lna of 44 Ca/40 Ca between orthopyroxene and diopside.These two Ca isotope thermometers both have a precision approximate to that of elemental thermometers and provide independent constraints on temperature.

Effects of a liquid lithium curtain as the first wall in a fusion reactor plasma

This paper explores the effect of a liquid lithium curtain on fusion reactor plasma, such curtain is utilized as the first wall for the engineering outline design of the Fusion Experimental Breeder （FEB-E）. The relationships between the surface temperature of a liquid lithium curtain and the effective plasma charge, fuel dilution and fusion power production have been derived. Results indicate that under normal operation, the evaporation of liquid lithium does not seriously affect the effective plasma charge, but effects on fuel dilution and fusion power are more sensitive. As an example, it has investigated the relationships between the liquid lithium curtain flow velocity and the rise of surface temperature based on operation scenario II of the FEB-E design with reversed shear configuration and high power density. Results show that even if the liquid lithium curtain flow velocity is as low as 0.5 m/s, the effects of evaporation from the liquid lithium curtain on plasma are negligible. In the present design, the sputtering of liquid lithium curtain and the particle removal effects of the divertor are not yet considered in detail. Further studies are in progress, and in this work implication of lithium erosion and divertor physics on fusion reactor operation are discussed.

Heavy Atom Effect on the First Hyperpolarizabilities of Squaric Acid Homologues Studied by Ab Initio and DFT Methods

We have calculated the first hyperpolarizabilities of four squaric acid homologue molecules: 3,4-dithiohydroxy-3-cyclobutene-1,2-dione (OSSQ), 3,4-dithiohydroxy-3-cyclobutene-1, 2-dithione (SSSQ), 3,4-dithiohydroxy-3-cyclobutene-1,2-diselenone (SeSSQ) and 3,4-dithiohydroxy- 3-cyclobutene-1,2-ditellurone (TeSSQ). The correlation effect was investigated at the second-order Mller-Plesset (MP2) perturbation and density functional theory (DFT) levels. The frequency disper- sion and solvent effect were considered to compare the theoretical values with the experimental observations. Based on all of these studies, it is worthy to point out that the heavy atom effect dis- covered for furan homologues is an influence on the first hyperpolarizabilities of squaric acid homologues.

The First-Principle Calculation of La-doping Effect on Piezoelectricity in Tetragonal KNN Crystal

The La-dopping effect on the piezoelectricity in the K0.5Na0.5NbO3 （KNN） crystal with a tetragonal phase is investigated for the first time using the first-principle calculation based on density functional theory. The full potentiallinearized augumented plane wave plus local orbitals （APW-LO） method and the supercell method are used in the calculation for the KNN crystal with and without the La doping. The results show that the piezoelectricity originates from the strong hybridization between the Nb atom and the O atom, and the substitution of the K or Na atom by the La impurity atom introduces the anisotropic relaxation and enhances the piezoelectricity at first and then restrains the hybridization of the Nb-O atoms when the La doping content further increases.

Effective first law of thermodynamics of black holes with two horizons

For a black hole with two horizons, the effective entropy is assumed to be a linear combination of the two entropies of the outer and inner horizons. In terms of the effective thermodynamic quantities the effective Bekenstein-Smarr formula and the effective first law of thermodynamics are derived.

锯齿形氮化铝纳米带负阻器件电子输运性质研究

低维纳米带材料因为其结构的特异性而呈现出新奇的物理性质.修饰纳米带的边缘能够调制其电子性质.本文运用基于密度泛函理论(DFT)的第一性原理计算方法,探究了锯齿形氮化铝纳米带(ZAlNNR)单边氟化、单边氯化以及单边氢化的电子结构和输运特性.研究表明:锯齿型氮化铝纳米带可以通过以上手段实现能带结构的半导体-金属转换.计算电子输运特性,我们发现三种边缘修饰的器件均呈现出负微分电阻效应,其中AlN-F器件有最大峰谷电流比(PVCR),达到了1.78×10^(7),是硅烯纳米器件以及黑磷纳米器件的10^(6)倍.值得一提的是,相比于H-AlN-Cove纳米器件,AlN-F器件能够在更小的偏压范围内实现高PVCR.该结果为锯齿形氮化铝纳米带在低功耗纳米器件中的应用提供了广泛的前景.

Segregation of alloying atoms at a tilt symmetric grain boundary in tungsten and their strengthening and embrittling effects

We investigate the segregation behavior of alloying atoms （Sr, Th, In, Cd, Ag, Sc, Au, Zn, Cu, Mn, Cr, and Ti） near Z3 （ 111 ） [1]-0] tilt symmetric grain boundary （GB） in tungsten and their effects on the intergranular embrittlement by performing first-principles calculations. The calculated segregation energies suggest that Ag, Au, Cd, In, Sc, Sr, Th, and Ti prefer to occupy the site in the mirror plane of the GB, while Cu, Cr, Mn, and Zn intend to locate at the first layer nearby the GB core. The calculated strengthening energies predict Sr, Th, In, Cd, Ag, Sc, Au, Ti, and Zn act as embrittlers while Cu, Cr, and Mn act as cohesion enhancers. The correlation of the alloying atom＇s metal radius with strengthening energy is strong enough to predict the strengthening and embrittling behavior of alloying atoms; that is, the alloying atom with larger metal radius than W acts as an embrittler and the one with smaller metal radius acts as a cohesion enhancer.

Mobility enhancement of strained GaSb p-channel metal-oxide-semiconductor field-effect transistors with biaxial compressive strain

Various biaxial compressive strained GaSb p-channel metal-oxide-semiconductor field-effect transistors （MOSFETs） are experimentally and theoretically investigated, The biaxial compressive strained GaSb MOSFETs show a high peak mobility of 638 cm2/V.s, which is 3.86 times of the extracted mobility of the fabricated GaSb MOSFETs without strain. Meanwhile, first principles calculations show that the hole effective mass of GaSb depends on the biaxial compressive strain. The biaxiai compressive strain brings a remarkable enhancement of the hole mobility caused by a significant reduction in the hole effective mass due to the modulation of the valence bands.

First Order Phase Transitions as Radiation Processes

This paper presents new experimental evidence of the PeTa effect—infrared characteristic radiation under first order phase transitions, especially the crystallization of melts and the deposition and condensation of vapours/gases. The PeTa effect describes the transient radiation that a particle (i.e., atom, molecule or/and cluster) emits transient radiation during a transition from a meta-stable higher energetic level (in a super-cooled melt or a super-saturated vapour) to the stable condensed lower level (in a crystal or a liquid). The radiation removes latent heat with photons of characteristic frequencies that are generated under this transition. The abbreviation “PeTa effect” means Perel’man-Tatartchenko’s effect.

First Order Phase Transitions as Radiation Processes, Part Two

This paper presents new experimental results concerning the PeTa effect—infrared characteristic radiation under first order phase transitions, especially during deposition and condensation of vapours/gases and the crystallisation of melts. The abbreviation “PeTa effect” means Perel’man-Tatartchenko’s effect. The nature of the PeTa effect is transient radiation that a particle (i.e., atom, molecule or/and cluster) emits during a transition from a meta-stable higher energetic level (in a super-cooled melt or super-saturated vapour) to the stable condensed lower level (in a crystal or liquid). The radiation removes latent heat with photons of characteristic frequencies that are generated under this transition. This paper is the second in a set describing the appearance of PeTa radiation under air cooling with deposition and condensation of air components. The radiation was recorded using an IR Fourier Spectrometer with a highly sensitive MCT detector. Certain peculiarities of the recorded radiation as well as its applications in the physics of the atmospheres of Earth and Jupiter are analysed.

Dissociations of O_2 molecules on ultrathin Pb(111) films:first-principles plane wave calculations

Using first-principles calculations, we systematically study the dissociations of 02 molecules on different ultrathin Pb（lll） films. According to our previous work revealing the molecular adsorption precursor states for O2, we further explore why there are two nearly degenerate adsorption states on Pb（lll） ultrathin films, but no precursor adsorption states existing at all on Mg（0001） and Al（lll） surfaces. The reason is concluded to be the different surface electronic structures. For the O2 dissociation, we consider both the reaction channels from gas-like and molecularly adsorbed O2 molecules. We find that the energy barrier for O2 dissociation from the molecular adsorption precursor states is always smaller than that from O2 gas. The most energetically favorable dissociation process is found to be the same on different Pb（lll） fihns, and the energy barriers are found to be influenced by the quantum size effects of Pb（lll） films.

Theoretical Evidence for Revision of Fickian First Law and New Understanding of Diffusion Problems

Based on the divergence theorem, we reveal that the Fickian first law relevant to the diffusion flux |J(t,x,y,z) > in the time and space is incomplete without an integral constant |J0(t) > for the integral of Fickian second law. The new diffusion flux (NDF) taking it into account shows that we can systematically understand the problems of one-way diffusion, impurity diffusion and self-diffusion as a special case of the interdiffusion. Applying the NDF to the interdiffusion problem between metal plates, it is clarified that the Kirkenkall effect is caused by |J0(t) > and also that the interdiffusion coefficients in alloy can be easily obtained. The interdiffusion problems are reasonably solved regardless of the intrinsic diffusion conception. Thus the NDF to replace the Fickian first law is an essential equation in physics.

Effect of nickel segregation on CuΣ9 grain boundary undergone shear deformations

Impurity segregation at grain boundary（GB） can significantly affect the mechanical behaviors of polycrystalline metal. The effect of nickel impurity segregated at Cu GB on the deformation mechanism relating to loading direction is comprehensively studied by atomic simulation. The atomic structures and shear responses of Cu Σ9（114） 110 and Σ9（221） 110 symmetrical tilt grain boundary with different quantities of nickel segregation are analyzed. The results show that multiple accommodative evolutions involving GB gliding, GB shear-coupling migration, and dislocation gliding can be at play, where for the 2ˉ21ˉ shear of Σ9（114） 110 the segregated GBs tend to maintain their initial configurations and a segregated GB with a higher impurity concentration is more inclined to be a dislocation emission source while maintaining the high mechanical strength undergone plastic deformation for the 11ˉ4ˉ shear of Σ9（221） 110. It is found that the nickel segregated GB exerts a cohesion enhancement effect on Cu under deformation： strong nickel segregation increases the work of separation of GB, which is proved by the first-principles calculations.

First-chance fission probability and presaddle nuclear dissipation

Dissipation retards fission, resulting in a drop in the first-chance fission probability of a fissioning nucleus with respect to its statistical model value. We use the Langevin model to compute the evolution of the drop(due to friction), P_(f0)^(drop), for the fissioning systems^(220)Th and ^(240)Cf with the presaddle friction strength(b). The firstchance fission probability is shown to depend sensitively on b, and the sensitivity is apparently greater than that of the total fission probability. We further find that although the total fission probability of heavy ^(240)Cf is insensitive to b, its first-chance fission probability is quite sensitive to b.These results suggest that, to strongly limit the presaddle friction strength, an optimal experimental avenue is to measure the first-chance fission probability of heavy fissioning nuclei.

房价上涨是否推迟了初婚年龄?——基于CGSS数据的实证分析

“房价”与“婚姻”是大众热议的民生问题。构建婚姻决策理论模型,探讨房价对结婚率的影响,基于中国综合社会调查(CGSS)数据,考察房价上涨对居民初婚年龄的影响。结果表明:房价每上涨1%,居民的平均初婚年龄增加1.108岁;房价上涨对女性初婚年龄的推迟效应大于男性,对城镇地区居民初婚年龄的推迟效应大于农村地区居民,对经济欠发达地区居民初婚年龄的推迟效应大于发达地区居民;家庭经济水平对农村地区男性的初婚年龄有显著负向影响,个体受教育程度对欠发达地区居民的初婚年龄有显著负向影响。

Band structure of silicon and germanium thin films based on first principles

In nanomaterials, optical anisotropies reveal a fundamental relationship between structural and optical properties, in which directional optical properties can be exploited to enhance the performance of optoelectronic devices. First principles calculation based on density functional theory （DFT） with the generalized gradient approximation （GGA） are carried out to investigate the energy band gap structure on silicon （Si） and germanium （Ge） nanofilms. Simulation results show that the band gaps in Si （100） and Ge （111） nanofilms become the direct-gap structure in the thickness range less than 7.64 nm and 7.25 nm respectively, but the band gaps of Si （111） and Ge （110） nanofilms still keep in an indirect-gap structure and are independent on film thickness, and the band gaps of Si （110） and Ge （100） nanofilms could be transferred into the direct-gap structure in nanofilms with smaller thickness. It is amazing that the band gaps of Si（1-x）/ZGexSi（1-x）/2 sandwich structure become the direct-gap structure in a certain area whether （111） or （100） surface. The band structure change of Si and Ge thin films in three orientations is not the same and the physical mechanism is very interesting, where the changes of the band gaps on the Si and Ge nanofilms follow the quantum confinement effects.

合流制排水系统的位置和面积比对径流污染影响的研究

为了研究和控制合流制排水系统中径流污染对城市水环境的影响,采用InfoWorks ICM软件对广州市猎德涌流域的合流制排水系统进行水力水质建模,分析流域在3场降雨事件下合流制区域的不同位置和合流制汇水面积比对径流污染的影响,同时结合M(V)曲线分析管内径流的初期冲刷效应。结果显示,径流中固态悬浮物(Suspended Solids,SS)质量浓度总体呈现先快速上升然后下降的变化势态,而且径流初期的SS质量浓度高于后期。随着位置逐渐远离末端排口,径流污染的峰值逐渐向后推移,初期冲刷效应被削弱,M(V)曲线中前30%的累积径流比例所包含的累积污染负荷分别为44.2%~80.5%、46.3%~81.0%和16.9%~74.2%;随着合流制面积比值从0上升到50%,超标排放的持续时间、体积占比和排污量占比均逐渐提升,分别由28 min上升至126 min、15.64%上升至67.75%和28.38%上升至81.49%,初期冲刷效应越不明显,M(V)曲线散度以面积比值为0~10%的情况最大;降雨形成的管内径流对管渠末端沉积物的冲刷是溢流初期SS质量浓度激增的主要原因。