Effective AC response of nonlinear spherical coated composite

An effective nonlinear response of a nonlinear composite with spherical coated inclusions randomly embedded in a host medium under the action of an external AC electric field, {{\bm E}}_a = {{\bm E}}_1 \sin (\omega t) + {{\bm E}}_3 \sin (3\omega t), is investigated using a perturbation method. The local potentials of the composite at higher harmonics are given both in the region of local inclusion particles and in the local host region under the external AC electric field. All effective nonlinear responses of the composite and the relationship between the effective nonlinear responses at the fundamental frequency and third harmonics are also studied for spherical coated inclusion in a dilute limit.     

Stereodynamics study of reactions N(~2D)+HD→NH+D and ND+H

The product polarizations of the title reactions are investigated by employing the quasi-classical trajectory (QCT) method. The four generalized polarization-dependent differential cross-sections (PDDCSs) $({2\pi } / \sigma )(\d\sigma _{00} / \d\omega _t )$, $({2\pi } / \sigma )(\d\sigma _{20} / \d\omega _t )$, $({2\pi } / \sigma )(\d\sigma _{22 + } / \d\omega _t )$, and $({2\pi } / \sigma )(\d\sigma _{21 - } / \d\omega _t )$ are calculated in the centre-of-mass frame. The distribution of the angle between ${{\bm k}}$ and ${{\bm j^\prime }}$, $P(\theta _r )$, the distribution of the dihedral angle denoting ${{\bm k}}${--}$\bm k^\prime $--$\bm j^\prime $ correlation, $P(\phi _r )$, as well as the angular distribution of product rotational vectors in the form of polar plots $P(\theta _r ,\phi _r )$ are calculated. The isotope effect is also revealed and primarily attributed to the difference in mass factor between the two title reactions.     

Valley-resolved transport in zigzag graphene nanoribbon junctions

Applying the transfer matrix and Green's function methods, we study the valley-resolved transport properties of zigzag graphene nanoribbon (ZGNR) junctions. The width of the left and right ZGNRs are N_L and N_R, and N_L ≥ N_R. The step/dip positions of the conductance G, the intravalley transmission coefficients (T_KK and ${T}_{{K}^{{\prime} }{K}^{{\prime} }}$), and the valley polarization efficiency ${P}_{{{KK}}^{{\prime} }}$ correspond to the subband edges of the right/left ZGNR that are controlled by N_R/N_L. The intervalley transmission coefficients (${T}_{{{KK}}^{{\prime} }}$ and ${T}_{{K}^{{\prime} }K}$) exhibit peaks at most of the subband edge of the left and right ZGNRs. In the bulk gap of the right ZGNR, ${T}_{{{KK}}^{{\prime} }}$ $={T}_{{K}^{{\prime} }K}$=0, and ${P}_{{{KK}}^{{\prime} }}$ = ±1, the valley polarization is well preserved. As N_R increases, the energy region for ${P}_{{{KK}}^{{\prime} }}$ = ±1 decreases. When N_L is fixed and N_R decreases, G, T_KK, ${T}_{{K}^{{\prime} }{K}^{{\prime} }}$ and ${P}_{{{KK}}^{{\prime} }}$ exhibit more and more dips, and the peaks of ${T}_{{{KK}}^{{\prime} }}$ (${T}_{{K}^{{\prime} }K}$) become more and more high, especially when (N_L − N_R)/2 is odd. These characters are quite useful for manipulating the valley dependent transport properties of carriers in ZGNR junctions by modulating N_L or N_R, and our results are helpful to the design of valleytronics based on ZGNR junctions.     

激光冷却SH~–阴离子的理论研究

本文采用多组态相互作用及Davidson修正方法和全电子基组计算了SH~-阴离子的X~1∑~+,a~3∏和A~1∏态的势能曲线、电偶极矩和跃迁偶极矩.计算的光谱常数与实验值及已有的理论值符合得很好.在计算中考虑了自旋-轨道耦合效应.计算得到a~3∏_1(v'=0)?X~1∑_(0+)~+(v"=0)和A~1∏_1(v'=0)?X~1Σ_(0+)~+(v"=0)跃迁具有高对角分布的弗兰克-康登因子,分别为0.9990和0.9999;计算得到a~3∏_1和A~1∏_1态的自发辐射寿命分别为1.472和0.188 ms.A~1∏_1?X~1∑_(0+)~+跃迁存在中间态a~3∏_(0+)和a~3∏_1,但中间态对激光冷却SH~-阴离子的影响可以忽略.分别利用a~3∏_1(v'=0)? X~1∑_(0+)~+(v"=0)和A~1∏_1(v'=0)? X~1∑_(0+)~+(v"=0)跃迁构建了准闭合的能级系统,冷却所需的激光波长分别为492.27和478.57 nm.最后预测了激光冷却SH~-阴离子能达到的多普勒温度和反冲温度.这些结果为进一步实验提供了理论参数.     

Co-Al-W基高温合金的团簇成分式

Co-Al-W基高温合金具有类似于Ni基高温合金的γ+γ'相组织结构.根据面心立方固溶体的团簇加连接原子结构模型,Ni基高温合金的成分式即最稳定的化学近程序结构单元可以描述为第一近邻配位多面体团簇加上次近邻的三个连接原子.本文应用类似方法,首次给出了Co-Al-W基高温合金的团簇成分式.利用原子半径和团簇共振模型,可计算出Co-Al-W三元合金的团簇成分通式,为[Al-Co_(12)](Co,Al,W)_3,即以Al为中心原子、Co为壳层原子的[Al-Co_(12)]团簇加上三个连接原子.对于多元合金,需要先将元素进行分类:溶剂元素——类Co元素Co (Co, Cr, Fe, Re, Ni,Ir,Ru)和溶质元素——类Al元素Al (Al,W,Mo, Ta,Ti,Nb,V等);进而根据合金元素的配分行为,将类Co元素分为Co~γ(Cr, Fe, Re)和Co~(γ')(Ni, Ir, Ru);根据混合焓,将类Al元素分为Al, W (W, Mo)和Ta (Ta, Ti, Nb, V等).由此,任何多元Co-Al-W基高温合金均可简化为Co-Al伪二元体系或者Co-Al-(W,Ta)伪三元体系,其团簇加连接原子成分式为[Al-Co_(12)](Co_(1.0)Al_(2.0))(或[Al-Co_(12)] Co_(1.0)Al_(0.5)(W,Ta)_(1.5)=Co_(81.250)Al_(9.375)(W,Ta)_(9.375) at.%).其中,γ与γ'相的团簇成分式分别为[Al-Co_(12)](Co_(1.5)Al_(1.5))(或[Al-Co_(12)] Co_(1.5)Al_(0.5)(W,Ta)_(1.0)=Co_(84.375)Al_(9.375)(W,Ta)_(6.250) at.%)和[Al-Co_(12)](Co_(0.5)Al_(2.5))(或[Al-Co_(12)] Co_(0.5)Al_(0.5)(W, Ta)_(2.0)=Co_(78.125)Al_(9.375)(W,Ta)_(12.500)at.%).例如,Co_(82)Al_9W_9合金的团簇成分式为[Al-Co_(12)]Co_(1.1)Al_(0.4)W_(1.4)(～[Al-Co_(12)]Co_(1.0)Al_(0.5)W_(1.5)),其中γ相的团簇成分式为[Al-Co_(12)]Co_(1.6)Al_(0.4)W_(1.0)(～[Al-Co_(12)]Co_(1.5)Al_(0.5)W_(1.0)),γ'相的团簇成分式为[Al-Co_(12)]Co_(0.3)Al_(0.5)W_(2.2)(～[AlCo_(12)]Co_(0.5)Al_(0.5)W_(2.0)).     

Covalent hadronic molecules induced by shared light quarks

After examining Feynman diagrams corresponding to the ${\bar{D}}^{(* )}{{\rm{\Sigma }}}_{c}^{(* )}$, ${\bar{D}}^{(* )}{{\rm{\Lambda }}}_{c}$, ${D}^{(* )}{\bar{K}}^{* }$, and ${D}^{(* )}{\bar{D}}^{(* )}$ hadronic molecular states, we propose a possible binding mechanism induced by shared light quarks. This mechanism is similar to the covalent bond in chemical molecules induced by shared electrons. We use the method of QCD sum rules to calculate its corresponding light-quark-exchange diagrams, and the obtained results indicate a model-independent hypothesis: the light-quark-exchange interaction is attractive when the shared light quarks are totally antisymmetric so they obey the Pauli principle. We build a toy model with four parameters to formulize this picture and estimate binding energies of some possibly-existing covalent hadronic molecules. A unique feature of this picture is that the binding energies of the (I)J^P = (0)1⁺ $D{\bar{B}}^{* }/{D}^{* }\bar{B}$ hadronic molecules are much larger than those of the (I)J^P = (0)1⁺ ${{DD}}^{* }/\bar{B}{\bar{B}}^{* }$ ones, while the (I)J^P = (1/2)1/2⁺ $\bar{D}{{\rm{\Sigma }}}_{c}/\bar{D}{{\rm{\Sigma }}}_{b}/B{{\rm{\Sigma }}}_{c}/B{{\rm{\Sigma }}}_{b}$ hadronic molecules have similar binding energies.     

洛仑兹破缺标量场的霍金隧穿辐射

把洛仑兹破缺的标量场方程推广到弯曲时空中,并通过Aether-like项对标量场方程进行修正,该项所产生的效应也会影响到黑洞时空视界附近处的物理效应.接着,进一步在半经典近似下得到了修正的Hamilton-Jacobi方程,然后用这一修正的Hamilton-Jacobi方程研究了史瓦西黑洞的隧穿辐射特征,并讨论了洛仑兹破缺对黑洞霍金辐射和黑洞熵的影响.结果表明,u~α=δ_t~αu~t,δ_r~αu~r形式的Aether-like项的效应可能使黑洞温度增加,而黑洞熵降低.该工作可以帮助我们更深刻地理解弯曲时空中的洛仑兹破缺效应的物理性质.     

Quantum numbers of the pentaquark states ${{\rm{P}}}_{{\rm{c}}}^{+}$ via symmetry analysis

We investigate the quantum numbers of the pentaquark states ${{\rm{P}}}_{{\rm{c}}}^{+}$, which are composed of 4 (three flavors) quarks and an antiquark, by analyzing their inherent nodal structure in this paper. Assuming that the four quarks form a tetrahedron or a square, and the antiquark is at the ground state, we determine the nodeless structure of the states with orbital angular moment L≤3, and in turn, the accessible low-lying states. Since the inherent nodal structure depends only on the inherent geometric symmetry, we propose the quantum numbers J^P of the low-lying pentaquark states ${{\rm{P}}}_{c}^{+}$ may be ${\tfrac{3}{2}}^{-}$, ${\tfrac{5}{2}}^{-}$, ${\tfrac{3}{2}}^{+}$and ${\tfrac{5}{2}}^{+}$, independent of dynamical models.     

Ab initio calculation of the ground and first excited states of the lithium dimer

Based on a high level ab initio calculation which is carried out with the multireference configuration interaction method under the aug-cc-pVXZ (AVXZ) basis sets, X=T, Q, 5, the accurate potential energy curves (PECs) of the ground state ${\rm{X}}{}^{{\rm{1}}}{\rm{\Sigma }}_{g}^{+}$ and the first excited state ${\rm{A}}{}^{{\rm{1}}}{\rm{\Sigma }}_{u}^{+}$ of Li₂ are constructed. By fitting the ab initio potential energy points with the Murrell–Sorbie potential function, the analytic potential energy functions (APEFs) are obtained. The molecular bond length at the equilibrium (R_e), the potential well depth (D_e), and the spectroscopic constants (B_e, ω_e, α_e, and ω_eχ_e) for the ${\rm{X}}{}^{{\rm{1}}}{\rm{\Sigma }}_{g}^{+}$ state and the ${\rm{A}}{}^{{\rm{1}}}{\rm{\Sigma }}_{u}^{+}$ state are deduced from the APEFs. The vibrational energy levels of the two electronic states are obtained by solving the time-independent Schrödinger equation with the Fourier grid Hamiltonian method. All the spectroscopic constants and the vibrational levels agree well with the experimental results. The Franck–Condon factors (FCFs) corresponding to the transitions from the vibrational level (v′=0) of the ground state to the vibrational levels (v″=0–74) of the first excited state have been calculated. The FCF for the vibronic transition of ${\rm{A}}{}^{{\rm{1}}}{\rm{\Sigma }}_{u}^{+}$(v″=0) ←${\rm{X}}{}^{{\rm{1}}}{\rm{\Sigma }}_{g}^{+}$(v′=0) is the strongest. These PECs and corresponding spectroscopic constants provide reliable theoretical references to both the spectroscopic and the molecular dynamic studies of the Li₂ dimer.     

Magnetization and magnetic phase diagrams of a spin-1/2 ferrimagnetic diamond chain at low temperature

We used the Jordan–Wigner transform and the invariant eigenoperator method to study the magnetic phase diagram and the magnetization curve of the spin-1/2 alternating ferrimagnetic diamond chain in an external magnetic field at finite temperature. The magnetization versus external magnetic field curve exhibits a 1/3 magnetization plateau at absolute zero and finite temperatures, and the width of the 1/3 magnetization plateau was modulated by tuning the temperature and the exchange interactions. Three critical magnetic field intensities H_(CB), H_(CE) and H_(CS) were obtained, in which the H_(CB) and H_(CE) correspond to the appearance and disappearance of the 1/3 magnetization plateau, respectively, and the higher H_(CS) correspond to the appearance of fully polarized magnetization plateau of the system. The energies of elementary excitation ωσ,k(σ = 1, 2, 3) present the extrema of zero at the three critical magnetic fields at 0 K, i.e., [hω_(3,k)(HCB)]_(min)= 0, [hω_(2,k)(H_(CE))]_(max)= 0 and [hω _(2,k)(H_(CS))]_(min)= 0, and the magnetic phase diagram of magnetic field versus different exchange interactions at 0 K was established by the above relationships. According to the relationships between the system's magnetization curve at finite temperatures and the critical magnetic field intensities, the magnetic field-temperature phase diagram was drawn. It was observed that if the magnetic phase diagram shows a three-phase critical point, which is intersected by the ferrimagnetic phase, the ferrimagnetic plateau phase, and the Luttinger liquid phase, the disappearance of the1/3 magnetization plateau would inevitably occur. However, the 1/3 magnetization plateau would not disappear without the three-phase critical point. The appearance of the 1/3 magnetization plateau in the low temperature region is the macroscopic manifestations of quantum effect.     

Two-nucleon {{\phi}} -Meson Clusters

The binding energies of the systems ${{\phi n n}}$ , ${{\phi n p}}$ , and ${{\phi p p}}$ are calculated on the basis of Faddeev equations. The results indicate the possibility of new few-nucleon meson clusters.     

Diffusion of proton in alumina-rich nonstoichiometric magnesium aluminate spinel

The phenomenon of the diffusion of proton and deuteron in a single crystal of magnesium aluminate spinel was studied by infrared absorption. The chemical diffusion coefficient of proton was determined by the relaxation time of the absorption intensity upon the substitution of deuteron with proton. The temperature dependence of the chemical diffusion coefficient of proton for was expressed as . The chemical diffusion coefficient of proton was found to be independent of the composition of spinel and of the atmosphere. Paper presented at the 11th Euro Conference on the Science and Technology of Ionics, Batz-sur-Mer, Sept. 9–15 2007.     

Narrow Bound States of the DNN System

We report on a recent calculation of the properties of the DNN system, a charmed meson with two nucleons. The system is analogous to the ${{\bar {K}}NN}$ system substituting a strange quark by a charm quark. Two different methods are used to evaluate the binding and width, the Fixed Center approximation to the Faddeev equations and a variational calculation. In both methods we find that the system is bound by about 200 MeV and the width is smaller than 40 MeV, a situation opposite to the one of the ${{\bar {K}}NN}$ system and which makes this state well suited for experimental observation.     

57Fe Mössbauer studies of amorphous Pd40(NiFe)40P20 alloys

Zero-field ⁵⁷Fe Mössbauer spectroscopy has been used to study the magnetic properties of an amorphous melt–spun Pd₄₀Ni_40?x Fe _x P₂₀ (x?=?5, 10, 17.5, 20) series. The alloys show quadrupole split doublets at room temperature indicating paramagnetic behaviour. At low temperatures the Mössbauer spectra are sextets due to the onset of long range order. The transition temperatures increase with Fe concentration from 12?±?2 K for Pd₄₀Ni₃₅Fe₅P₂₀ to 42.0?±?2.0 K for Pd₄₀Ni₂₀Fe₂₀P₂₀. The hyperfine field was found to follow $ {\text{Hf}}{\left( {\text{0}} \right)}{\left( {{\text{1 - }}T \mathord{\left/ {\vphantom {T {T_{{\text{c}}} }}} \right. \kern-0em} {T_{{\text{c}}} }} \right)}^{{\text{ $ \beta $ }}} $ over the critical region with the β exponent being close to 0.4.     

Selectivity of anion exchange membrane modified with polyethyleneimine

Previous works have been made on the improvement of selectivity of ion exchange membranes using adsorption of polyelectrolyte on the surface of the materials. The modification of the surface material in the case of an anion exchange membrane concerns the hydrophilic/hydrophobic balance properties and its relationship with the hydration state. Starting from this goal, the AMX membrane has been modified, in this work, by adsorption of polyethyleneimine on its surface. Many conditions of modification of the AMX membrane surface were studied. A factorial experimental design was used for determining the influent parameters on the AMX membrane modification. The results obtained have shown that the initial concentration of polyethyleneimine and the pH of solution were the main influent parameters on the adsorption of polyethyleneimine on the membrane surface. Competitive ion exchange reactions were studied for the modified and the unmodified membrane involving $ {\text{C}}{{\text{l}}^{ - }} $ , $ {\text{NO}}_3^{ - } $ and $ {\text{SO}}_4^{{2 - }} $ ions. All experiments were carried out at constant concentration of 0.3?mol?L^?1 and at 25?°C. Ion exchange isotherms for the binary systems $ \left( {{\text{C}}{{\text{l}}^{ - }}/{\text{NO}}_3^{ - }} \right) $ , $ \left( {{\text{C}}{{\text{l}}^{ - }}/{\text{SO}}_4^{{2 - }}} \right) $ and $ \left( {{\text{NO}}_3^{ - }/{\text{SO}}_4^{{2 - }}} \right) $ were studied. The obtained results show that chloride was the most sorbed and the selectivity order both for the modified membrane and the unmodified one is: $ {\text{Cl}} > {\text{NO}}_3^{ - } > {\text{SO}}_4^{{2 - }} $ , under the experimental conditions. Selectivity coefficients $ {\text{K}}_{{{\text{C}}{{\text{l}}^{ - }}}}^{{{\text{NO}}_3^{ - }}} $ , $ {\text{K}}_{{2{\text{C}}{{\text{l}}^{ - }}}}^{{{\text{SO}}_4^{{2 - }}}} $ and $ {\text{K}}_{{2{\text{NO}}_3^{ - }}}^{{{\text{SO}}_4^{{2 - }}}} $ for the three binary systems and for the two membranes were determined. It was also observed that for the modified membrane the selectivity towards sulfate ion decrease and the modified membrane became more selective towards monovalent anions.     

Magnetic, thermal and hyperfine behaviours of Tm3+ in TmPO4, YPO4 and LuPO4: a comparative study

Single crystals of thulium phosphates (TmPO₄) are grown and the principal magnetic susceptibility perpendicular to the symmetry axis ‘c’ of the crystal $$\left( {{\text{ $ \chi $ }}_ \bot } \right)$$ and the magnetic anisotropy $$\Delta {\text{ $ \chi $ }}\left( {{\text{ = $ \chi $ }}_\parallel - {\text{ $ \chi $ }}_ \bot } \right)$$ are measured in the temperature range 300–13.5 K and 300–80 K, respectively. Though $${\text{ $ \chi $ }}_ \bot $$ increases rapidly with the decrease of temperature, $${\text{ $ \chi $ }}_\parallel $$ increases very slowly with the lowering of temperature. The tetragonal crystal structure of TmPO₄ is similar to that of Tm³⁺ in YPO₄ and LuPO₄ and in all the cases the non-Kramers Tm³⁺ ion occupies a site of D_2d symmetry. Our observed magnetic data on TmPO₄ are analyzed using crystal field analysis where the Hamiltonian includes the atomic free ion and crystal field (one-electron) interaction term. The computed and measured paramagnetic susceptibilities of TmPO₄ agree very well in the temperature range of our study. The magnetic behaviours of Tm³⁺ in YPO₄ and LuPO₄ are also studied and the results are compared with that of TmPO₄. In all the cases the natures of thermal variations of average susceptibilities and magnetic anisotropies are mostly governed by the perpendicular susceptibilities as their values are higher and rapidly increase with the lowering of temperature compared to parallel susceptibilities. The computed nuclear quadruple splittings, electronic heat capacities of Tm³⁺ in three different hosts give some interesting results.     

Perturbation to Mei symmetry and Mei adiabatic invariants for mechanical systems in phase space

For a perturbed mechanical system in phase space, considering d/dt in the structure equation and process of proof including infinitesimal parameter ε obviously, this paper studies the perturbation to Mei symmetry and adiabatic invariants. Firstly, the exact invariant induced directly from the Mei symmetry of the system without perturbation is given. Secondly, based on the concept of high-order adiabatic invariant, the determining equations of the perturbation to Mei symmetry are established, the condition of existence of the Mei adiabatic invariant led by the perturbation to Mei symmetry is obtained, and its form is presented. Lastly, an example is given to illustrate the application of the results.     

The Taylor Expansion at Past Time-like Infinity

We construct initial data for the conformal vacuum field equations on a cone ${{\mathcal{N}}_p}$ with vertex p so that for the prospective vacuum solution, the point p will represent past time-like infinity i ^?, the set ${{\mathcal{N}}_p {\setminus}\{p\}}$ will represent past null infinity ${{\mathcal{J}}^-}$ , and the freely prescribed (suitably smooth) data will acquire the meaning of the incoming radiation field. It is shown that: (i) On some coordinate neighbourhood of p there exist smooth fields which satisfy at the point p the conformal vacuum field equations at all orders and induce the given data at all orders. The Taylor coefficients of these fields at p are uniquely determined by the free data. (ii) On the cone ${{\mathcal{N}}_p}$ there exists a unique set of fields which induce the given free data and satisfy the transport equations and the inner constraints induced on ${{\mathcal{N}}_p}$ by the conformal field equations. These fields are smooth at p in the sense that they coincide there at all orders with the fields which are obtained by restricting to ${{\mathcal{N}}_p}$ the functions considered in (i) and they are smooth on the smooth three-manifold ${{\mathcal{N}}_p {\setminus}\{p\}}$ in the standard sense.     

SF_6分子最高占据轨道对称性的判断

量化计算是理论研究分子的重要手段,对于具有高对称群的分子,采用子群计算是常用的方法.分子的电子态或分子轨道等的对称性在子群的表示中会出现重迭,从而不能从子群的结果直接给出电子态或分子轨道对称性的归属.本文以如何判断SF6基态1 A_(1g)的电子组态中最高占据轨道的对称性为例来解决这个问题.针对某些文献中的SF6基态1 A1g的电子组态中,最高占据轨道对称性是T_(1g)却写成T_(2g)的问题,采用Molpro量化计算软件,对SF6基态的平衡结构,进行了HF/6-311G*计算,得到了能量三重简并的最高占据轨道的函数表达式,进而运用O_h群的对称操作作用在三个轨道函数上,得到各操作的矩阵表示,于是得到特征标,最后确定了最高占据轨道为T_(1g)对称性.     

Mono-top signature from stop decay at the HE-LHC

Searching for the top squark(stop)is a key task to test the naturalness of SUSY.Different from stop pair production,single stop production relies on its electroweak properties and can provide some unique signatures.Following the single production process pp→t^~1X(~)1→tX^~1⁰X^~1^-,the top quark has two decay channels:leptonic channel and hadronic channel.In this paper,we probe the observability of these two channels in a simplified minimal supersymmetric standard model scenario.We find that,at the 27 TeV LHC with the integrated luminosity of L=15 ab^-1,mt^-1<1900 GeV andμ<750 GeV can be excluded at 2σthrough the leptonic mono-top channel,while m_t^-1<1200 GeV andμ<350 GeV can be excluded at 2σthrough the hadronic channel.