A new cluster algorithm for the Baxter-Wu model

We propose a new cluster algorithm for the Baxter-Wu model that significantly reduces critical slowing down. We examine the behavior of the created clusters as we vary the temperature and then specify dynamic exponents. Comparison is made with the Metropolis algorithm and with the other existing cluster algorithm.     

A self-consistent Ornstein-Zernike approximation for the site-diluted Ising model

We propose a theory for the site-diluted Ising model which is an extension to disordered systems of the self-consistent Ornstein-Zernike approximation of Hoye and Stell. By using the replica method in the context of liquid-state theory, we treat the concentration of impurities as an ordinary thermodynamic variable. This approach is not limited to the weak-disorder regime or to the vicinity of the percolation point. A preliminary analysis using series expansion shows that it can predict accurately the dependence of the critical temperature on dilution and can reproduce the nonuniversal behavior of the effective exponents. The theory also gives a reasonable estimate of the percolation threshold.     

基于灰色马尔科夫模型的团簇数量演变预测方法

本文以分子动力学方法模拟液态Si的凝固过程为基础,首次建立基于马尔科夫修正的灰色预测模型对不同团簇的演变过程进行分析,利用该模型对液态Si降温过程中团簇数量的变化进行预测。结果证实应用灰色马尔科夫模型在对团簇结构的演变预测是可行的,采用马尔科夫链预测方法能提高预测结果的准确性,该方法能有效描述凝固过程中团簇的形成和演变的整体变化规律,为研究材料微观结构演变提供了一种新的思路和方法。     

基于灰色马尔科夫模型的团簇数量演变预测方法

本文以分子动力学方法模拟液态Si的凝固过程为基础,首次建立基于马尔科夫修正的灰色预测模型对不同团簇的演变过程进行分析,利用该模型对液态Si降温过程中团簇数量的变化进行预测.结果证实应用灰色马尔科夫模型在对团簇结构的演变预测是可行的,采用马尔科夫链预测方法能提高预测结果的准确性,该方法能有效描述凝固过程中团簇的形成和演变的整体变化规律,为研究材料微观结构演变提供了一种新的思路和方法 .     

Aln(n=2～7)团簇的结构和能级分布

采用密度泛函B3LYP的方法研究了小原子团簇Al2～7的几何结构和能级分布,分析了随团簇原子数的增加,团簇的几何结构和费米能级的变化情况.研究结果表明:Al2～7的团簇的几何结构在5个原子以前为平面结构,而从六个原子开始为空间立体的稳定结构.电子壳层结构表明,在铝团簇中没有出现非常明显的象碱金属那样的稳定幻数结构.在Al2～Al7团簇中,能级结构呈现明显的分立特征,费米能级随着原子个数的增加而减小,到Al7时又有所增加,且团簇的能量间隙最小.     

A simple model for latent track formation due to cluster ion stopping and fragmentation in solids

An estimate of the electronic stopping of a swift cluster ion during different stages of penetration in a given material is presented. We take a simplified approach to the stopping process by neglecting vicinage effects on the stopping cross section as well as spatial distortion due to Coulomb forces among ions. The different stages of penetration and energy loss are based on the hypothesis of formation of a transient plasma (the plasma stopping regime)—due to the release of energetic electrons from the target material—within and around the spatial region defined by the correlated positions of each cluster constituent ion (atom). The density of the transient plasma is treated as a function of the rate of energy deposition and depth up to a point where the rate of energy deposition yields a threshold value where the ejected target electrons immediately recombine so that stopping in a cold target begins (conventional stopping regime) and where the cluster constituent ions start being neutralized according to a charge equilibration scheme as depicted by the effective charge relation of Betz. The model is applied to the stopping of 40.2 Mev C₆₀³⁺ projectiles penetrating an Yttrium–Iron Garnet (YIG) target. Also, in this case, a possible explanation for the experimentally observed cluster-fragmentation events at a certain depth is presented.     

Quantum Ashkin-Teller model near the decoupling limit

The critical properties and the spectrum of the quantum Ashkin-Teller chain are investigated by perturbation expansion around the exactly soluble Ising decoupling limit. The critical exponents are found to satisfy the hyperscaling relation and they are consistent with the conjectured values. The critical Hamiltonian in the finite-size scaling limit is transformed into a two-band spin-1/2 Fermi system, where the interaction energy in first order is the product of the band magnetizations. The complete spectrum is shown to exhibit a conformal structure with infinite primary operators, the anomalous dimensions of which are consistent with a Gaussian form.     

Leptodermous expansion of nuclear ground state energies and the anomaly in the nuclear curvature energy

The leptodermous expansion of the total ground state energy of a nucleus into volume, surface, curvature and gauss curvature contributions has been studied starting from a semi-classical energy density formalism of extended Thomas Fermi type. A numerical procedure was used to obtain the surface energy and curvature energy contributions from surface moments of energy density profilesH(r) for a sequence of nuclei withN=Z and neglecting the coulomb interaction for the three Skyrme forces. A transition to the liquid drop model type expansion in increasing powers ofA ^−1/3 is then made, taking into account the dependence of the central density and the surface structure on the mass of the nucleus. It is found that there is no inconsistency between the curvature contribution to the total energy in the leptodermous expansion and theA ^−1/3 term contribution in the liquid drop model expansion. It has been shown that the earlier apparent anomaly between the above two methods arises due to the use of semi-infinite approximation and the mass dependence of the central density and the surface structure of finite nuclei.     

Non-uniform drag force on the Fermi accelerator model

Some dynamical properties of a particle suffering the action of a generic drag force are obtained for a dissipative Fermi Acceleration model. The dissipation is introduced via a viscous drag force, like a gas, and is assumed to be proportional to a power of the velocity: F∝−v^γ$F\propto -v^{\gamma }$. The dynamics is described by a two-dimensional nonlinear area-contracting mapping obtained via the solution of Newton’s second law of motion. We prove analytically that the decay of high energy is given by a continued fraction which recovers the following expressions: (i) linear for γ=1$\gamma =1$; (ii) exponential for γ=2$\gamma =2$; and (iii) second-degree polynomial type for γ=1.5$\gamma =1.5$. Our results are discussed for both the complete version and the simplified version. The procedure used in the present paper can be extended to many different kinds of system, including a class of billiards problems.     

气体团簇离子束两步能量修形法的平坦化效应

本文提出采用气体团簇离子束的两步能量修形法来改善4H-SiC(1000)晶片表面形貌.先用15 keV的高能Ar团簇离子进行整体修形,再用5 keV的低能团簇离子优化表面.结果表明,在相同的团簇离子剂量下,与单一15 keV的高能团簇处理相比,两步法修形后的表面具有更低的均方根粗糙度,两者分别为1.05 nm和0.78 nm.本文还以原子级平坦表面为研究对象,揭示了载能团簇引起的半球形离子损伤(弧坑)与团簇能量的关系,及两步能量修形法在弧坑修复中的优势.在原子力显微镜表征的基础上,引入了二维功率谱密度函数,以直观全面地给出材料的表面形貌特征及其随波长(频率)的分布.结果表明,经任何能量的团簇离子轰击的表面,在0.05—0.20μm波长范围内,团簇轰击都能有效地降低粗糙度,而在0.02—0.05μm范围内,则出现了粗化效应,这是由于形成了半球形离子损伤,但第二步更低能量的团簇离子处理可以削弱这种粗化效应.     

Roles of zeros of the Green function in Fermi arc and non-Fermi liquid in the two-dimensional Hubbard model

We clarify effects of zeros of the Green function on a Fermi arc and on a non-Fermi liquid behavior in the two-dimensional Hubbard model by means of the cellular dynamical mean-field theory (CDMFT). We study in detail the state with a hole-pocket Fermi surface and zeros of the Green function, which was found for a slightly doped Mott insulator in an earlier CDMFT calculation [T.D. Stanescu, G. Kotliar, Phys. Rev. B 74 (2006) 125110; T.D. Stanescu, M. Civelli, K. Haule, G. Kotliar, Ann. Phys. (N.Y.) 321 (2006) 1682]. As thermal or other extrinsic scatterings of electrons broaden the zeros, regions around the zero surface gain an imaginary part of the self-energy, which strongly suppresses the spectral intensity, especially on the closer side of the hole pocket to the zero surface. Then the rest emerges as a Fermi arc. Quasiparticle weight becomes ill defined on the closer side of the Fermi pocket while it is well defined on the opposite side, which means that a differentiation of electrons occurs in the momentum space, indicating an emergence of a non-Fermi liquid phase.     

A kinetics study of vacancy cluster evolution under VVER-type reactor condition

The vacancy clusters (VC) evolution in the neutron-irradiated VVER-type reactor pressure vessel steels is investigated, beginning at the nucleation stage and finishing in the coarsening stage. For this, characteristic VVER-type reactor conditions are considered. VC evolution in the nucleation stage is analysed on the basis of the computer simulation data. During the deterministic and the coarsening stage, elastic interaction between iron matrix and VC is accounted, that provides the stability of the peak of the size distribution function under the condition of increasing neutron fluence in correspondence to the experiments. The results are compared with the results of SANS experiments which were carried out on specimens irradiated at surveillance positions of VVER reactors. The presented approach may be used for analyses of the small inhomogeneities (about 1 nm) in the irradiated damage structure of the VVER-type steels.     

相对论平均场理论框架下对能的系统研究

在相对论平均场模型的框架内,沿原子核的稳定线,以每隔4个质子或中子提取样本的方法,计算了核谱图上数十个原子核的对能,特别是研究了氧同位素偶-偶核的对能随核子数的变化规律,发现在固定能隙Δ的条件下,对能的大小和核的壳结构有关,由此提出了一种检验闭壳效应的简便方法,进而发现中子数N=6不仅在轻核的丰中子区是一个新幻数,而且在丰质子区也是一个可能的新幻数. 关键词： 相对论平均场模型 对能 能隙 幻数     

The ferrimagnetic phase of the Blume-Emery-Griffiths model on the cellular automaton

The Blume-Emery-Griffiths model is simulated using the cooling algorithm which is improved from the Creutz cellular automaton (CCA) under periodic boundary conditions. The simulations are carried out on a simple cubic lattice at K/J = −1.5 in the range of −3.5 < D/J < 0.5, with J and K representing the nearestneighbour bilinear and biquadratic interactions, D being the single-ion anisotropy parameter. The phase diagram characterizing phase transition of the model is obtained. We found different kinds of phase transitions between the ferromagnetic, quadrupolar, staggered quadrupolar and ferrimagnetic phases for K/J = −1.5. In particular, the region of the phase diagram containing a ferrimagnetic phase is explored and compared to those obtained by other methods. The simulations confirm that the ferrimagnetic phase occurs in the narrow interval −3.006 ≤ D/J < −3. This result is in a good agreement with Monte Carlo renormalization group and closer to the cluster variation method result than the mean field approximation result.      

强场对Au4团簇性质的影响

采用与时间相关的局域密度泛函 (TDLDA/B3LYP)方法研究Au4团簇的几何构型、分子轨道能级分布和激发能在强激光场中的变化.计算结果表明:电场不能改变Au4团簇的几何构型,随着电场的增加,电离势和电子亲和势增加,而费米能级和能隙减小.通过比较不同电场强度下激发能,指出要产生超短波脉冲或实现X射线软化,强激光场中的团簇的高次谐波是一种可能的途径.     

Local magnetic moment in the two-dimensional reduced p-d model

A two-dimensional reduced p-d model describing CuO₂ sheets in high-T_c oxides is studied by use of the composite operator approach. A set of self-consistent equations for the Green function is derived in a generalized mean-field approximation for the paramagnetic state. The results show a good agreement with the exact results obtained by numerical simulations on finite size lattices.     

A revised treatment of the non-electrostatic contribution to the solvation free energy of DNA-binding ligands

A revised magnitude of the microscopic surface tension coefficient, γ_vdW, is suggested to account for the van der Waals solvation energy, ΔG_vdW^solv, in the standard expression ΔG_vdW^solv = γ_vdW ⋅ ΔA, where ?A is the change in solvent accessible surface area on complexation. The revised value of γ_vdW = − 0.063(± 0.008) kcal/mol/Ų is based on the decomposition of the Gibbs free energy for 49 reactions of non-covalent bimolecular ligand-DNA and ligand-ligand complexation, involving 20 DNA-binding molecules that differ in structure and charge state. The total non-electrostatic contribution to the solvation free energy can also be calculated from the standard equation ΔG_nel^solv = γ_nel ⋅ ΔA with the revised coefficient γ_nel = − 0.013(± 0.008) kcal/mol/Ų. It is proposed that these results may be utilized for analysis of any ligand-DNA or ligand-ligand interaction, if the structure and other physical properties of the interacting molecules do not change on complexation.     

Asphericity in the Fermi Surface and Fermi Energy of Na-K, Na-Rb and Na-Cs Binary Alloys

Detailed theoretical investigations into asphericity in the Fermi surface (FS) and Fermi energy (FE) ofNa1_xKx, Na1_xRbx, and Na1_xCsx binary solid solutions are carried out for the first time. The alloying behavior ofthe K, Rb, and Cs with the Na generates the Fermi surface distortion (FSD) of bce simple metals. The FS of Na-K,Na-Rb, and Na-Cs solid solution is a distorted sphere with the largest deviation along [110]. We have found that theimpact of local-field correction function on FSD is maximun at [100] point and minimum at [111] point. The exchangeand correlation effect is found to suppress the value of FE.     

MD simulation study of the sputtering process by high-energy gas cluster impact

We performed molecular dynamics (MD) simulations to study the characteristic sputtering process with large cluster ion impact. The statistical properties of incident Ar and sputtered Si atoms were examined using 100 different MD simulations with Ar₁₀₀₀ cluster impacting on a Si(0 0 1) target at a total acceleration energy of 50 keV. The results show that the kinetic energy distribution of Ar atoms after impact obeys the high-temperature Boltzmann distribution due to thermalization through high-density multiple collisions on the target. On the other hand, the kinetic energy distribution of sputtered target atoms demonstrates a hybrid model of thermalization and collision-cascade desorption processes.     

An investigation of the internal temperature dependence of Pd-Pt cluster beam deposition: A molecular dynamics study

We investigated the internal temperature dependence of the Pd_1−aPt_a cluster beam deposition in the present study via the molecular dynamics simulations of soft-landing. By analysis of the velocity distribution and diffusion coefficient of the bimetallic cluster, Pd atoms with better mobility improved the diffusibility of Pt atoms. The radial composition distribution showed that a Pt-core/Pd-shell structure of the cluster formed at high internal temperatures through migrations of the Pd atoms from inner to surface shells. In the soft-landing process, the diffusing and epitaxial behaviors of the deposited clusters mainly depended on the internal temperature because the incident energy of the cluster was very small. By depositing clusters at high internal temperatures, we obtained a thin film of good epitaxial growth as the energetic cluster impact. Furthermore, nonepitaxial configurations such as scattered nonepitaxial atoms, misoriented particles, and grain boundaries of (1 1 1) planes were produced in the growth of the cluster-assembled film. As the size of the incident cluster increased, the internal temperature of the cluster needed for better interfacial diffusion and contact epitaxy on the substrate also rose.