Computer simulation of symmetrical tilt grain boundaries in noble metals with MAEAM

This paper reports that an atomic scale study of [\bar {1}10] symmetrical tilt grain boundary (STGB) has been made with modified analytical embedded atom method (MAEAM) for 44 planes in three noble metals Au, Ag and Cu. For each metal, the energies of two crystals ideally joined together are unrealistically high due to very short distance between atoms near the grain boundary (GB) plane. A relative slide between grains in the GB plane results in a significant decrease in GB energy and a minimum value is obtained at specific translation distance. The minimum energy of Cu is much higher than that of Ag and Au, while the minimum energy of Ag is slightly higher than that of Au. For all the three metals, the three lowest energies correspond to identical (111), \mbox(113) and \mbox(331) boundary successively for two translations considered; from minimization of GB energy, these boundaries should be preferable in [\bar {1}10] STGB for noble metals. This is consistent with the experimental results. In addition, the minimum energy increases with increasing reciprocal planar coincidence density \Sigma, but decreases with increasing relative interplanar distance d /a.     

Phonon dispersion on Ag(100) surface:A modified analytic embedded atom method study

Within the harmonic approximation, the analytic expression of the dynamical matrix is derived based on the modified analytic embedded atom method(MAEAM) and the dynamics theory of surface lattice. The surface phonon dispersions along three major symmetry directionsΓˉXˉ, Γˉ Mˉ, and Xˉ Mˉ are calculated for the clean Ag(100) surface by using our derived formulas. We then discuss the polarization and localization of surface modes at points Xˉ and Mˉ by plotting the squared polarization vectors as a function of the layer index. The phonon frequencies of the surface modes calculated by MAEAM are compared with the available experimental and other theoretical data. It is found that the present results are generally in agreement with the referenced experimental or theoretical results, with a maximum deviation of 10.4%. The agreement shows that the modified analytic embedded atom method is a reasonable many-body potential model to quickly describe the surface lattice vibration. It also lays a significant foundation for studying the surface lattice vibration in other metals.     

Measurements of charged kaon semileptonic decay branching fractions K±→π0μ±ν and K±→π0e±ν and their ratio

In an earlier paper [1], the background for K_e3 was over estimated due to an erroneous calculation of the electron identification efficiency. The correct ratios of the partial widths involving this channel are and . Assuming the PDG value [2] for the K_2π branching ratio, the measured branching fraction of Br (K_e3) continues to exceed the current PDG value [2]. The extracted value of |V_us|f₊(0) is in agreement with the CKM unitary prediction; thus, our conclusions in [1] do not change. The online version of the original article can be found at     

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.     

Quantum diffusion in semi-infinite periodic and quasiperiodic systems

This paper studies quantum diffusion in semi-infinite one-dimensional periodic lattice and quasiperiodic Fibonacci lattice. It finds that the quantum diffusion in the semi-infinite periodic lattice shows the same properties as that for the infinite periodic lattice. Different behaviour is found for the semi-infinite Fibonacci lattice. In this case, there are still C（t） - t^-δ and d（t） - t^β. However, it finds that 0 〈δ 〈 1 for smaller time, and δ = 0 for larger time due to the influence of surface localized states. Moreover, β for the semi-infinite Fibonacci lattice is much smaller than that for the infinite Fibonacci lattice. Effects of disorder on the quantum diffusion are also discussed.     

Effect of local structure on electron paramagnetic resonance spectra for trigonal [Cr(H2O)6]3+coordination complex in the sulfate alums series: a ligand field theory study

A simple theoretical method is introduced for studying the interrelation between electronic and molecular structures.By diagonalizing the 120 × 120 complete energy matrices,the relationships between zero-field splitting(ZFS) parameter D and local distortion parameter △θ for Cr 3+ ions doped,separately,in α-and β-alums are investigated.Our results indicate that there exists an approximately linear relationship between D and △θ in a temperature range 4.2-297 K and the signs of D and △θ are opposite to each other.Moreover,in order to understand the contribution of spin-orbit coupling coefficient ζ to ZFS parameter D,the relation between D and ζ is also discussed.     

Effect of Van der Waals forces on the lattice dynamics and crystal structure of noble metals

The effect of Van der Waals forces on the lattice dynamics and crystal structure of noble metals has been studied in the formalism of Rehr, Zaremba and Kohn. When the contribution of these forces is included in the resonant model potential scheme, the phonon frequencies are lowered by 5–8% and the crystal structure is still found to be the observed one (f.c.c.) for noble metals.     

One-range Addition Theorems for Noninteger n Slater Functions using Complete Orthonormal Sets of Exponential Type Orbitals in Standard Convention

By the use of complete orthonormal sets of ${\psi ^{(\alpha^{\ast})}}$ -exponential type orbitals ( ${\psi ^{(\alpha^{\ast})}}$ -ETOs) with integer (for α ^* = α) and noninteger self-frictional quantum number α ^*(for α ^* ≠ α) in standard convention introduced by the author, the one-range addition theorems for ${\chi }$ -noninteger n Slater type orbitals ${(\chi}$ -NISTOs) are established. These orbitals are defined as follows $$\begin{array}{ll}\psi _{nlm}^{(\alpha^*)} (\zeta ,\vec {r}) = \frac{(2\zeta )^{3/2}}{\Gamma (p_l ^* + 1)} \left[{\frac{\Gamma (q_l ^* + )}{(2n)^{\alpha ^*}(n - l - 1)!}} \right]^{1/2}e^{-\frac{x}{2}}x^{l}_1 F_1 ({-[ {n - l - 1}]; p_l ^* + 1; x})S_{lm} (\theta ,\varphi )\\ \chi _{n^*lm} (\zeta ,\vec {r}) = (2\zeta )^{3/2}\left[ {\Gamma(2n^* + 1)}\right]^{{-1}/2}x^{n^*-1}e^{-\frac{x}{2}}S_{lm}(\theta ,\varphi ),\end{array}$$ where ${x=2\zeta r, 0<\zeta <\infty , p_l ^{\ast}=2l+2-\alpha ^{\ast}, q_l ^{\ast}=n+l+1-\alpha ^{\ast}, -\infty <\alpha ^{\ast} <3 , -\infty <\alpha \leq 2,_1 F_1 }$ is the confluent hypergeometric function and ${S_{lm} (\theta ,\varphi )}$ are the complex or real spherical harmonics. The origin of the ${\psi ^{(\alpha ^{\ast})} }$ -ETOs, therefore, of the one-range addition theorems obtained in this work for ${\chi}$ -NISTOs is the self-frictional potential of the field produced by the particle itself. The obtained formulas can be useful especially in the electronic structure calculations of atoms, molecules and solids when Hartree–Fock–Roothan approximation is employed.     

基于蒙特卡罗方法的4H-SiC(0001)面聚并台阶形貌演化机理

针对SiC外延生长中微观原子动力学过程,建立了一个三维蒙特卡罗模型来研究偏向■或■方向4H-SiC(0001)邻晶面上台阶形貌演化过程,并且利用Burton-Cabera-Frank理论分析了其形成机理.在蒙特卡罗模型中,首先建立了一个计算4H-SiC晶体生长过程的晶格网格,用来确定Si原子和C原子晶格坐标以及联系它们之间的化学键;其次,考虑了原子在台阶面上的吸附、扩散,原子在台阶边上的附着、分离以及传输等过程;最后,为了更加详细地捕捉微观原子在晶体表面的动力学过程信息,该模型把Si原子和C原子分别对待,同时还考虑了能量势垒对吸附原子影响.模拟结果表明:在偏向■方向的4H-SiC(0001)邻晶面,有一个晶胞高度的聚并台阶形貌形成,而对于偏向■方向的邻晶面,出现了半个晶胞高度的聚并台阶形貌,该模拟结果与实验中观察到的结果相符合.最后,利用Burton-Cabera-Frank理论对聚并台阶形貌演化机理进行了讨论.     

Three-body forces in the lattice dynamics of some hcp metals

The consideration of paired interionic forces cannot explain the lattice dynamics of Be, Tb and Ho. In the present work, a phenomenological force constant model has been developed which considers three-body forces in addition to the usual forces of paired character. This approach explains the correct ordering of dispersion branches and the experimental degeneracy of the K-point in Be, Tb and Ho. Further good agreement is found between the theoretical curves and the neutron data of three high symmetry directions $\text{[0001], [01}\text{1}\text{0] and [11}\text{2}\text{0]}$ for all the three hcp metals.     

Anomalous diffusion in branched elliptical structure

Diffusion in narrow curved channels with dead-ends as in extracellular space in the biological tissues, e.g., brain, tumors, muscles, etc. is a geometrically induced complex diffusion and is relevant to different kinds of biological, physical, and chemical systems. In this paper, we study the effects of geometry and confinement on the diffusion process in an elliptical comb-like structure and analyze its statistical properties. The ellipse domain whose boundary has the polar equation $\rho \left( \theta \right)=\frac{b}{\sqrt {1-e^{2}\cos^{2}\theta } }$ with $0相似文献   

Energy calculation of (0 1 1) twist grain boundary in noble metals

With modified analytical embedded atom method (MAEAM), the energy of (0 1 1) twist grain boundary (GB) has been calculated for three noble metals Cu, Ag and Au. The results show that the unrelaxed energy keeps almost constant with twist angle θ except several cusps at low Σ boundaries. The GB energies drop significantly after expansion perpendicular to the boundary. In-boundary translation results in a periodic energy variation and the rectangular period is 1/Σ of their own CSL smallest unit cell. Three specific positions, the corners or centre of the periodic rectangle, or the midpoints of the sides, are preferable in GB translation.     

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)).     

The low-lying mass spectrum of the N = 1 SU(2) SUSY Yang-Mills theory with Wilson fermions

We analyze the low energy spectrum of bound states of the N = 1 SU(2) SUSY Yang-Mills Theory (SYM). This work continues the investigation of the non-perturbative properties of SYM by Monte Carlo simulations in the Wilson discretization with dynamical gluinos. The dynamics of the gluinos is included by the Two-Step Multi-Bosonic Algorithm (TSMB) for dynamical fermions. A new set of configurations has been generated on a lattice at and . The analysis also includes sets of configurations previously generated on a smaller ( ) lattice at and 0.1955. Guided by predictions from low energy Lagrangians, we consider spin-1/2, scalar and pseudoscalar particles. The spectrum of SYM is a challenging subject of investigation because of the extremely noisy correlators. In particular, meson-like correlators contain disconnected contributions. The larger time-extension of the lattice allows to observe two-state signals in the effective mass. Finite-volume effects are monitored by comparing results from the two lattice sizes.Received: 14 September 2004, Revised: 29 October 2004, Published online: 21 December 2004     

Young＇s modulus surface and Poisson＇s ratio curve for tetragonal crystals

This paper gives the general expressions for the compliance s′ijkl, Young＇s modulus E（hkl） and Poisson＇s ratio v（hkl, θ） along arbitrary loading direction [hkl] for tetragonal crystals. The representation surface for which the length of the radius vector in the [hkl] direction equals E（hkl） and representation curve for which the length of the radius vector with angle θ deviated from the reference directions [001^-], [100], [001^-], [101^-] and [112^-] equals v（100, θ）, v（001, θ）, v（110,θ）, v（101,θ） and v（111, θ） respectively, are constructed for nine tetragonal crystals （ammonium dihydrogen arsenate, ammonium dihydrogen phosphate, barium titanate, indium, nickel sulfate, potassium dihydrogen arsenate, potassium dihydrogen phosphate, tin and zircon）. The characteristics of them are analysed in detail.     

Influence of the size and shape of free nanoparticles on the local changes in the lattice parameter and on the structural stability of body-centered cubic zirconium and iron

The influence of the shape and size of nanocrystals on the lattice relaxation of body-centered cubic metals (zirconium, iron) at a constant temperature has been investigated using the molecular dynamics method with the many-body interatomic interaction potential obtained in terms of the embedded-atom model. The calculations have been performed for isolated clusters with sizes ranging from 2.5 to 17 nm for zirconium and from 2 to 14 nm for iron. It has been demonstrated that, in free zirconium and iron particles, the relaxation of the lattice constant along the [100], [010], and [001] directions has an oscillatory character. Irrespective of the size of the zirconium and iron particles, the equilibrium distances between atoms at the center of cubic clusters are minimum compared to those observed in near-surface layers and the equilibrium value of the lattice parameter for the bulk sample. In spherical clusters, the region of a maximum contraction corresponds to a depth approximately equal to 0.2 particle diameter from the surface. An increase in the size of both cubic and spherical clusters leads to a decrease in the deviation of the local lattice parameter from the equilibrium value for the bulk sample. It has been established that the size and shape of the cluster substantially affect the temperature and mechanism of the structural transformation from the body-centered cubic phase into the hexagonal close-packed phase.     

Atomic simulation of the vacancies in BCC metals with MAEAM

The formation energy of the mono-vacancy and both the formation energy and binding energy of the di-and tri-vacancy in BCC alkali metals and transition metals have been calculated by using the modified analytical embedded-atom method (MAEAM). The formation energy of each type of configuration of the vacancies in the alkali metals is much lower than that in the transition metals. From minimum of the formation energy or maximum of the binding energy, the favorable configuration of the di-vacancy and tri-vacancy respectively is the first-nearest-neighbor (FN) or second-nearest-neighbor (SN) di-vacancy and the [112] tri-vacancy constructed by two first-and one second-nearest-neighbor vacancies. It is indicated that there is a concentration tendency for vacancies in BCC metals.     

Evolutionary snowdrift game with disordered environments in mobile societies

We investigate an evolutionary snowdrift game on a square $N=L\times L$ lattice with periodic boundary conditions, where a population of $n_{0}$ ($n_{0}\leq N$) players located on the sites of this lattice can either cooperate with or defect from their nearest neighbours. After each generation, every player moves with a certain probability $p$ to one of the player's nearest empty sites. It is shown that, when $p=0$, the cooperative behaviour can be enhanced in disordered structures. When $p>0$, the effect of mobility on cooperation remarkably depends on the payoff parameter $r$ and the density of individuals $\rho$ ($\rho=n_{0}/N$). Compared with the results of $p=0$, for small $r$, the persistence of cooperation is enhanced at not too small values of $\rho$; whereas for large $r$, the introduction of mobility inhibits the emergence of cooperation at any $\rho<1$; for the intermediate value of $r$, the cooperative behaviour is sometimes enhanced and sometimes inhibited, depending on the values of $p$ and $\rho$. In particular, the cooperator density can reach its maximum when the values of $p$ and $\rho$ reach their respective optimal values. In addition, two absorbing states of all cooperators and all defectors can emerge respectively for small and large $r$ in the case of $p>0$.