B2型钽钨有序合金的声子色散关系的研究

应用改进分析型嵌入原子法模型和晶格动力学理论,计算了金属钽和钨以及B2型钽钨有序合金的原子力常数和动力学矩阵,模拟了金属钽和钨沿[ζ00]、[ζζ0]和[ζζζ]三个对称方向以及B2型钽钨有序合金沿[ζζ0]、[11ζ]、[ζζζ]和[ζ00]四个对称方向的声子色散曲线,并分析了B2型钽钨有序合金的振动特性.结果表明:金属钽和钨的声子色散曲线的模拟结果和实验值符合较好,特别在低频附近二者几乎一致;B2型钽钨有序合金中既有声频振动支又有光频振动支,光频支的振动频率均大于声频支的振动频率,且光频带和声频带之间由宽度约为0.82THz的空带隔开;在[ζζ0]对称方向上有六个独立振动模,在[11ζ]、[ζζζ]和[ζ00]对称方向上六个振动模均兼并为四个独立振动模,且各振动支的振动方向不尽相同.     

高压下钼的声子色散的改进分析型嵌入原子法研究北大核心CSCD

应用改进分析型嵌入原子法模型计算了不同高压下金属钼的原子力常数和动力学矩阵,重现了压强下金属钼沿[00ζ]、[0ζζ]和[ζζζ]3个高对称方向上声子色散的实验结果,预测了钼在压强分别为60、80和100 GPa时的声子色散曲线。结果表明:压强分别为0.1 MPa、17 GPa和37 GPa时金属钼的声子色散曲线的模拟结果和实验值符合较好,特别在低频附近二者几乎一致,而在布里渊区的边界点附近,两者在数值上略有差异;在压强分别为60、80和100 GPa时所预测的声子色散曲线和常压下声子色散曲线的形状都非常相似;高压下所有振动支的振动频率均高于常压下的振动频率,且振动频率随压强的增大而增大。     

高压下钼的声子色散的改进分析型嵌入原子法研究

应用改进分析型嵌入原子法模型计算了不同高压下金属钼的原子力常数和动力学矩阵,重现了压强下金属钼沿[00ζ]、[0ζζ]和[ζζζ]3个高对称方向上声子色散的实验结果,预测了钼在压强分别为60、80和100 GPa时的声子色散曲线。结果表明:压强分别为0.1 MPa、17 GPa和37 GPa时金属钼的声子色散曲线的模拟结果和实验值符合较好,特别在低频附近二者几乎一致,而在布里渊区的边界点附近,两者在数值上略有差异;在压强分别为60、80和100 GPa时所预测的声子色散曲线和常压下声子色散曲线的形状都非常相似;高压下所有振动支的振动频率均高于常压下的振动频率,且振动频率随压强的增大而增大。     

Qq^- Q ^- q＇ States in Chiral SU（3） Quark Model

We study the masses of Qq^- Q ^- q＇ states with J^PC=0^＋＋,1＋＋ and 2^＋＋ in the chiral SU（3）quark model, where Q is the heavy quark （c or b） and q （q＇） is the light quark （u, d or s）. According to our numerical results, it is improbable to make the interpretation of [cn^-C^-n]1＋＋ and [cn^-C^-n]2＋＋ （n = u, d） states as X（3872） and Y（3940）, respectively. However, it is interesting to find the tetraquarks in the bq^-b^-q＇ system.     

(2+1)维Korteweg-de Vries方程的复合波解及局域激发

借助Maple符号计算软件,利用Pdccati方程(ζ′=a_0+a_1ζ+a_2ζ~2)展开法和变量分离法,得到了(2+1)维Korteweg-de Vries方程(KdV)包含q=C_1x+C_2y+C_3t+R(x,y,t)的复合波解,根据得到的孤立波解,构造出KdV方程新颖的复合波裂变和复合波湮灭等局域激发结构。     

d^3络合物零物分裂的双自旋—轨道耦合参数模型

建立了三角对称ｄ＾３络合物零场分裂的双自旋－轨道耦合参数模型，它包括了经典晶场模型的零场分裂公式所忽略的配体贡献Ｄ（ζｐ）以及配体与中心离子相互耦合贡献Ｄ（ζｄ，ζｐ）的两部分；讨论了在不同的ζｐ，ζｄ及λｒ的情况下Ｄ（ζｐ）及Ｄ（ζｄ，ζｐ）的相对大小；指出了在ζｐ及λｒ较大的情况下双自旋－轨道（ＳＯ）耦合参数模型才能给出合理的结果；作为该模型的应用，计算了ＶＣｌ２和ＶＢｒ２的零场分裂，验证了Ｄ     

Maximum Path Information and Fokker--Planck Equation

We present a rigorous method to derive the nonlinear Fokker-Planck （FP） equation of anomalous diffusion directly from a generalization of the principle of least action of Maupertuis proposed by Wang [Chaos, Solitons ＆ Fractals 23 （2005） 1253] for smooth or quasi-smooth irregular dynamics evolving in Markovian process. The FP equation obtained may take two different but equivalent forms. It was also found that the diffusion constant may depend on both q （the index of Tsallis entropy [J. Stat. Phys. 52 （1988） 479] and the time t.     

液晶自由能的简单推导

描述液晶向列相和胆甾相弹性性质的自由能密度,其形式为其中n(r)为空间r处之指向(director),代表分子的平均取向,｜n｜=1.2π/q0为胆甾相的螺距.在向列相中,q0=0.K1—K3为弹性常数.有关这些物理量的进一步讨论,参看文献[1-4]. 这个简单的自由能的具体形式(从1933年起Oseen[1]和 Zocher[2]初步考虑,其后1958年Frank[3]比较完备的处理,以至后人的进一步工作)经过漫长三十多年的时间,才以(1)式的通用形式固定下来.目前常用的推导方法,除了Frank本人所提出的方案外,还有de Gennes在他《液晶物理》这本经典著作里的一个方法[4]以及Nehring和S…     

New Application of Weyl Correspondence in Studying Husimi Operator

In this paper, the so-cMled Husimi operator △h（q,p; κ）, which is introduced by smoothing out the Wigner operator △ω（q,p） br averaging over the ＂coarse graining＂ function exp[-κ（q＇ - q）^2- （p＇- p）^2/κ], is now regarded as a Weft correspondence connecting the Husimi operator △h（q, p; κ） with its classical correspondence, since the integration kernel is just the Wigner operator. In this way we can easily identify ｜p, q; κ ） such that △ h （ q, p; κ ） = ｜p, q;κ ） （P, q; κ｜, where ｜P, q;κ） is a new kind of squeezed coherent states. The entangled Husimi operator is also treated in this way. Thus a simple way to tnd the Husimi operator is presented.     

6H-SiC（0001）-6[KF（]3[KF）]×6[KF（]3[KF）]R30°重构表面的同步辐射角分辨光电子能谱研究

利用同步辐射角分辨光电子能谱（SRARPES）对6H-SiC（0001）-6[KF（]3[KF）]×6[KF（]3[KF）] R30°重构表面的电子结构和表面态进行了研究.通过鉴别价带谱中来自于体态的信息,可以推断出重构表面的费米能级位于体态价带顶之上（2.1±0.1）eV处.实验测出的体能带结构与理论计算的结果较为符合.在重构表面上发现三个表面态,分别位于结合能-0.48 eV（S₀）,-1.62 eV（S₁）和-4. 关键词： 角分辨光电子能谱 碳化硅（SiC） 电子结构 表面态     

Vibrational and thermodynamic properties of metals from a model embedded-atom potential

This work provides the first systematic test of validity of the embedded-atom potentials of Mei et al. [Phys. Rev. B 43 (1991) 4653], via a complete study of the vibrational and thermodynamic properties of isoelectronic transition (Ni, Pd, Pt) and noble (Cu, Ag, Au) metals. Phonon dispersion curves and thermal properties are studied within the quasiharmonic approximation. Results for the temperature-dependence of the lattice constants, coefficients of linear thermal expansion, isothermal and adiabatic bulk moduli, heat capacities at constant volume and constant pressure, Debye temperatures and Grüneisen parameters are presented. Electronic contribution to the specific heat is included explicitly via density-functional calculation. The calculated phonon frequencies for Ag and Cu agree well with the results from inelastic neutron scattering experiments. Despite less satisfactory agreement between calculated and measured phonon frequencies for the other four metals, isothermal and adiabatic bulk moduli and the specific heats of all metals are reproduced reasonably well by the model, while the Grüneisen parameter and Debye temperature are underestimated by about 10%. The coefficient of linear thermal expansion is underestimated with respect to measured values in most cases except for Pt and Au. The results are good for Pt up to 1000 K and for Au up to 500 K.     

Structure and stability of clusters on metal surfaces

Small clusters of 3d metals Ni/Ni(001), Cu/Cu(001), 4d-Pd/Pd(001), Ag/Ag(001), 5d-Pt/Pt(001), and Au/Au(001) are investigated by semiempirical methods using multiparticle interatomic interaction potentials. It is shown that the same magic numbers (4, 6, and 9) are characteristic for all metals indicated; these numbers are determined by the symmetry characteristics of the clusters, related to the morphology of the fcc (001) substrate. It is shown for Pt/Pt(111) that small clusters of seven, ten, and more atoms are stable for the fcc (111) surface. This confirms that the magic numbers are associated with the symmetry of the clusters. Fiz. Tverd. Tela (St. Petersburg) 41, 1329–1334 (July 1999)     

FCC金属结构稳定性和声子谱的MAEAM研究

应用改进分析型嵌入原子方法(MAEAM)计算fcc金属的结构稳定性和声子谱.考虑更远邻原子之间的相互作用,提出新的两体势函数,并采用新的截尾处理函数和加强光滑连接条件.通过拟合单空位迁移能、结合能、三个独立弹性常数及晶体平衡条件,确定了模型参数.在体积不变条件下,计算金属不同结构的能量,说明Ag、Al、Au、Cu、Ir、Ni、Pd、Pt和Rh的fcc结构比较稳定.它们的能量-体积曲线与Rose方程结果基本-致,进-步说明了体积变化时的结构稳定性.同时发现[100]、[110]和[111]三个方向声子谱的计算结果符合实验值和其它计算结果.     

TEMPERATURE DEPENDENCE OF ANISOTROPY IN Co/X(Pt, Au, Ag, Ni) MULTILAYER FILMS

Temperature dependences of effective perpendicular anisotropy (PA) K_u and inter-face energy K_s for Co/X(Pt, Au, Ag, Ni) multilayer films(MFs) as well as of spontaneous magnetization M_s for Co/Pt and Co/Au MFs are reported. The dependence of K_s on T dis-tinguishes between Go/Au, Co/Ni and Co/Pt, Co/Ag MFs, i.e., K_s of the former decreases with the increase of T, but it increases for the latter. Co/Pt MFs with the perpendicular anisotropy possess a large enhancement of M_s at low temperature, but there is not any en-hancement for Co/Au MFs. We have discussed the source of PA in Co/Au and Co/Pt MFs and speculated that the strain due to the lattice mismatch may be the main cause of PA in Co/Au MFs, but it is not for Co/Pt MFs.     

Surface plasma waves in the noble metals

The dispersoon curves for surface plasma waves (SPW) in Ag have been determined from calculated reflectivity minima as exhibited by attenuated total reflection (ATR spectra) for the prism-metal-air (PMA) configuration and from the direct calculation of the dispersion relation for the same configuration. Comparison is made with published results. The dispersion curves for Au and Cu have been determined for the same configuration from calculated ATR spectra and verified experimentally. Comparison is made with the direct calculation of the dispersion relation. The direct calculation yields two types of modes; namely the surface or Brewster mode and the virtual mode. Both modes are discussed. The marked effect of small electronic damping as exhibited by Ag and moderate electronic damping as exhibited by Au and Cu upon the PMA dispersion curves from ATR spectra is examined. Finally the direct calculation of the dielectric shift (perturbing effect of the prism-metal surface upon the active metal-air surface dispersion curve) is presented for the three metals as a function of film thickness and photon energy.     

Multilayer relaxation of fcc metals (001) surface: A modified embedded atom method study

The (001) surface multilayer relaxation results calculated by the modified embedded atom method (MEAM) show that Ni, Al, Rh and Ir (001) surface are ‘anomalous’ outward relaxation, while Cu, Ag, Au, Pd, Pt and Pb (001) surface are inward relaxation. For the inward relaxation metals, the relaxation between the first two layers increase for the 3d, 4d and 5d metals at the same column in the periodic table, successively. The expansion (contraction) between the first two layers at fcc (001) surfaces is accompanied by the decrease (increase) in the electronic density at the lattice of the first two layers. The surface energies results show that the surface energies decrease for all fcc (001) surfaces due to relaxation, whereas the changes not more than 5%.     

Synthesis of bimetallic systems using replacement reactions

Series of bimetallic systems were prepared by replacement reactions and characterized by XRD and XPS. The results suggest that the ad-metals are monolayer dispersed on the surface of sub-metal in Pd(Pt, Cu)/Co(Ni) systems, while in Pd(Pt, Au)/Cu systems surface solid solution is formed. In Ag(Au)/Co(Ni) and Ag/Cu systems no interaction between the metals is observed just as in the simple mixture of the respective crystallites. The outermost electronic configurations, the atomic radius of the metals, and the low-preparation temperature seem to be important factors for the different states of these bimetallic catalysts.     

Study of nanoclusters growth at initial stages of ultrathin film deposition by kinetic modeling

Comparative analysis of Au, Cu, Pt, Ni and Fe nanoclusters growth on amorphous carbon substrate by proposed kinetic model based on rate equations is present. Partial sticking coefficients introduced into the model let to discriminate elementary processes such as adatom adsorption and diffusion on bare substrate and on top of islands, nucleation and mobility of islands and its coalescence, 2-d and 3-d island growth modes. The quantitative fittings of experimental time dependencies of surface coverage, clusters density, cluster size are performed by solving model equations. From the best fittings the values of phenomenological coefficients defining elementary processes are found for different materials. Comparative analysis of those coefficients let to discover mechanisms of nanoclusters formation and growth of different materials. It is shown that clusterization for Cu and Au is more favorable than for Pt and Ni. Diffusivity for Pt and Ni on amorphous carbon (a-C) substrate is significantly less than for Au and Cu. In opposite, diffusivity on the top of islands for Ni and Pt is significantly higher than for Au and Cu. The mobility of islands for Au and Cu is much higher than for Ni and Pt. The fitting of experimental curves of Fe deposition on a-C at different temperatures showed that temperature mainly influences sticking process but not diffusion.