Exact Calculation of Antiferromagnetic Ising Model on an Inhomogeneous Surface Recursive Lattice to Investigate Thermodynamics and Glass Transition on Surface/Thin Film

An inhomogeneous 2-dimensional recursive lattice formed by planar elements has been designed to investigate the thermodynamics of Ising spin system on the surface/thin film. The lattice is constructed as a hybrid of partial Husimi square lattice representing the bulk and 1D single bonds representing the surface. Exact calculations can be achieved with the recursive property of the lattice. The model has an anti-ferromagnetic interaction to give rise to an ordered phase identified as crystal, and a solution with higher energy to represent the amorphous/metastable phase.Free energy and entropy of the ideal crystal and supercooled liquid state of the model on the surface are calculated by the partial partition function. By analyzing the free energies and entropies of the crystal and supercooled liquid state,we are able to identify the melting and ideal glass transition on the surface. The results show that due to the variation of coordination number, the transition temperatures on the surface decrease significantly compared to the bulk system.Our calculation qualitatively agrees with both experimental and simulation works on the thermodynamics of surfaces and thin films conducted by others. Interactions between particles farther than the nearest neighbor distance are taken into consideration, and their effects are investigated.     

Structure of electromagnetic fields near the surface of an ionic crystal

A NaCl ionic crystal whose (100) face is in contact with vacuum is used as an example to consider static and dynamic contributions to an electromagnetic field in close proximity to its surface. The expression for the potential of the electric field produced by a system of point charges in vacuum (derived by Lennard-Jones and Dent) is taken as the basis. The dynamic correction to the static field has been found. It appears as a result of thermal fluctuations of ions near equilibrium positions in the ionic lattice. Various contributions of the electrostatic field of the ionic lattice, the field of fluctuating ions of this lattice near their equilibrium positions, and of the dipole-type fluctuation field produced by spontaneous deformations of the crystal??s elementary cells to the energy density of the electromagnetic field near the surface of the ionic crystal have been calculated and compared. The periodic structuring of the electromagnetic field??s energy density caused by the presence of static and dynamic ionic lattices of the crystal at small distances from its surface is illustrated graphically. Fields generated by a film with a finite thickness containing an arbitrary number of ion monolayers have also been considered.     

Structure transformations and amorphization of Fe-Zr alloy under irradiation with nitrogen ion intense flows

The structure, phase composition, and microhardness of Fe-Zr alloy irradiated with intense nitrogen ion flows have been investigated. Amorphization of particles of the Fe₂Zr intermetallic phase as a result of low-temperature treatment of the alloy with nitrogen ions at 520–600 K has been found. It is suggested that the loss of long-range order in the atom arrangement of the Fe₂Zr phase is mainly related to the crystal lattice destabilization of the intermetallic compound due to implantation of nitrogen atoms into lattice interstitial sites. An increase in the temperature of ion-beam treatment of the alloy above 600 K results in the formation of nanosized particles of the ZrN phase in a surface layer.     

Dynamic Potential of Interaction between Nitrogen Atoms and Aluminum Crystal Surface

Specific features of the angular distributions of accelerated neutral nitrogen atoms at the grazing angles of incidence on the Al(001) crystal surface have been investigated by the computer simulation method. The N–Al pair interaction potential is approximated by the three-parameter Morse potential with the energydependent coefficients. The angular distributions of scattered atoms have been simulated taking into account the interaction between atoms and several atomic layers in the lattice and the atomic displacement during thermal oscillations. The parameters of the pair potential of accelerated neutral nitrogen atoms in the energy range from 10 to 70 keV have been determined according to the best agreement between the calculated dependence of the rainbow scattering angle on the energy of particles incident on the crystal surface and the available experimental data.

     

Photon emission under bombardment of ruby by ions and electrons of medium energies

The characteristics of optical radiation produced under bombardment by ions (1–15 keV) and electrons (100–1000 eV) of a ruby surface are studied. Two broad bands with maxima at 330 and 450 nm attributed to defects of the crystal lattice are discovered in the spectral region of 200 to 800 nm. Characteristic radiation related to radiative relaxation of excited Cr³⁺ ions in the near-surface region of the crystal is observed. The dependence of the radiation intensity on the energy and current density of the bombarding particles is obtained experimentally. The degree of radiation polarization is determined.     

Low energy ion scattering by atomic steps on the single crystal surface

The energy, angular distributions and trajectories of particles scattered on surfaces of Ni(100) and Cu(100), with both ideal and damaged, and semi-infinite and isolated atomic steps, have been calculated. It has been shown that from the correlation between the experimental and calculated energy distributions of the scattered particles, one may determine the spatial extension of the isolated atomic steps and the distance between them on the single crystal surface damaged by ion bombardment. The energy and angular distributions of ions dechanneled from semi-infinite steps on the GaP(100) surface have been presented. It has been shown that the dechanneling ions form the characteristic peaks in the angular and energy distributions of the scattered particles.     

Crystal structure of oxides in internally oxidized alloys based on niobium and molybdenum

The paper presents the results of investigations on the crystal structure of zirconium and hafnium oxides in internally oxidized niobium and molybdenum alloys. It has been shown that the crystal structure of the oxides in the low-temperature range depends on the particle size. Particles of a size 2r>20 nm have a monoclinlc lattice, in accordance with the phase diagram. When the particle size is 2r<4 nm hct modifications of ZrO₂ and HfO₂ are observed, which is at variance with the phase diagram. In the range 4<2r<20 nm previously unknown orthorhombic modifications of the oxides were discovered. The change in the crystal lattice of the oxides as the particle size decreases is due exclusively to scale effects and can be explained by taking account of the contribution of the surface energy to the free energy of the particles.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 4, pp. 40–43, April, 1982.     

Long-range coulomb interaction in ionic crystals

Expressions have been proposed for calculating the matrix elements of the Coulomb interaction of p and d electrons in a chosen ion of a crystal with an infinite crystal lattice. The matrix elements have been calculated at Gaussian-type orbitals. The Coulomb interaction energy per molecular unit of the ????-NaV₂O₅ crystal has been calculated in the ionic approximation for homogeneous and chain orderings. It has been shown that the more correct determination of the energetic favorability of one or other ordering requires calculation of the Coulomb interaction energy with an infinite crystal lattice of electrons that are at different orbitals of the ion under consideration.     

Sr1-xBaxAl2O4：Eu2+ , Dy3+磷光体的 制备及其发光特性

采用高温固相法在1 350 ℃弱还原气氛下制备了Sr_1-xBa_xAl₂O₄ : Eu²⁺ ,Dy³⁺ (x=0,0.2,0.4,0.6,0.8,1.0)长余辉材料,并对其微观结构和发光特性进行了分析。X射线衍射结果表明,当钡的掺杂摩尔分数x＜0.4时,样品晶体结构为SrAl₂O₄单斜晶系结构;当x≥0.4时,样品晶体结构为BaAl₂O₄六角晶系结构;而且随着钡对锶的取代,两种晶体结构的晶格常数都发生了一定程度的膨胀。光致发光测试结果表明,当x从0增大到1.0时,样品发射波长峰值也相应由515 nm逐渐蓝移到494 nm。通过热释光谱测试表明, SrAl₂O₄结构的样品的热释光峰所对应的温度比BaAl₂O₄ 结构的要高,且对应SrAl₂O₄结构的样品的余辉时间更长,初始亮度更高。     

Structure of V thin films on Al(100) using XPD,LEED, and LEIS

We have used X-ray photoelectron diffraction (XPD), low energy electron diffraction (LEED), and low energy ion scattering (LEIS) to determine the atomic structure of V thin films grown on the Al(100) single crystal surface. For V film thicknesses ranging from 0.75 ML–7 ML, the LEED patterns show no significant changes from the p(1 × 1) symmetry of a clean Al(100) surface, other than becoming more diffuse for higher V coverage. XPD and LEIS spectra indicate that during the initial deposition (1–3 ML) V atoms diffuse into the Al lattice, and tend to accumulate at the surface during subsequent deposition. Strain associated with the lattice mismatch for V and Al is likely relieved by the formation of a surface alloy during the first few ML's of V deposition. For 7 ML V coverage, XPD and LEED showed that an ordered V structure is stabilized on the Al(100) surface. Due to the close resemblance of the V and Al XPD polar scans, we conclude that V and Al are occupying similar lattice sites in tetragonally distorted bcc lattice, although the specific lattice location of the V and Al atoms is not clear.     

Influence of ion bombardment induced radiation damages in the crystal lattice on the angular regularlties in ion scattering

The paper examines the angular, spatial and energy distribution of ions scattered by various faces of silicon and germanium single crystals. It is shown that, due to the orderly arrangement of atoms in the crystal lattice, the orientation effects in the angular, spatial and energy distributions are observed at temperatures exceeding the annealing temperature of ion bombardment induced radiation damage. At high temperatures of the sample a reduction of the anisotropy in the angular, spatial and energy distributions of scattered ions was observed which is due to the changing transparency of the crystal resulting from the thermal vibrations of atoms in the lattice.

Results of investigations testify to the possibility of using the orientation dependences of phenomena occurring during the interaction of ions with crystals for determining the annealing temperature of ion bombardment damage and for studying the kinetics of the process of ion bombardment. It is shown that further studies along the same lines as conducted by the authors of this paper could develop a technique for the quantitative estimation of ion bombardment damage in crystals and also in thin epitaxial films.     

Chaotic behavior of channeling particles

Channeling describes the collimated motion of energetic charged particles along the lattice plane or axis in a crystal. The energetic particles are steered through the channels formed by strings of atomic constituents in the lattice. In the case of planar channeling, the motion of a charged particle between the atomic planes can be periodic or quasiperiodic, such as a simple oscillatory motion in the transverse direction. In practice, however, the periodic motion of the channeling particles can be accompanied by an irregular, chaotic behavior. In this paper, the Moliere potential, which is considered as a good analytical approximation for the interaction of channeling particles with the rows of atoms in the lattice, is used to simulate the channeling behavior of positively charged particles in a tungsten (100) crystal plane. By appropriate selection of channeling parameters, such as the projectile energy E(0) and incident angle psi(0), the transition of channeling particles from regular to chaotic motion is demonstrated. It is argued that the fine structures that appear in the angular scan channeling experiments are due to the particles' chaotic motion.     

用不变本征算符法求晶面吸附原子的振动模

晶体表面的扩散和缺陷对晶体振动模式的影响是表面物理学研究的一个重要和基本的课题.晶格振动的频率对应于系统的能带.由于晶格中原子的振动不是孤立的,并且晶格具有周期性,所以在晶体中形成格波.格波代表晶体中所有原子都参与的频率相同的振动,又常称为一种振动模.本文讨论在表面吸附位势系数β_0与晶体内部原子的周期位势系数β不同的情况下,晶体表面吸附一个质量为m_0(与晶格原子质量m不同)的原子以后晶格的振动模.采用不变本征算符方法,严格地导出此振动模为ω=((2β(1-coshα))/(hm))~(1/2),其中α=ln[-(mβ_0+m_0(-2β+β_0)+(β_0)~(1/2)((-4mm_0β+(m+m_0)~2β_0))~(1/2)/2m_0β].此结果表明,ω不但取决于吸附位势与吸附原子的质量,也与晶格原子的质量与内位势有关.     

Importance of lattice contraction in surface plasmon resonance shift for free and embedded silver particles

The size evolution of the surface plasmon resonance was investigated for free and embedded silver particles between about 2 to 10 nm in size. The crystal lattice of such particles as analyzed by high resolution electron microscopy show linear contraction with reciprocal particle size. Based on this, a model was presented by combining the lattice contraction of particles and the free path effect of electrons to predict the size evolution of the resonance. The results reveal a contribution of the lattice contraction to the resonance shift according to a roughly linear relation that changes slightly with particle radius (> 1.0 nm) and surrounding media. This surface plasmon resonance shift proceeds linearly with reciprocal size for Ag particles in vacuum and argon, but for Ag particles embedded in glass it appears to be independent of the radius down to nearly 1 nm. All predictions are quantitatively compared to previously reported experimental data and a good agreement is obtained. An unusual red-shift observed for Ag particles in glass may be attributed to a thermal expansion mismatch induced lattice dilatation. Received 26 July 2000 and Received in final form 14 September 2000     

蓝紫光氮化镓光子晶体面射型激光器

设计、制作了蓝紫光氮化镓光子晶体面射型激光器结构,并测量其光学性质,探讨了光子晶体的晶格常数、边界形状及晶格种类对激光器特性的影响。激光器结构采用有机金属化学气相沉积法配合电子束光刻及感应耦合等离子体干蚀刻等技术制作。由角度解析光致发光系统测得绕射图案、激光发射光谱及发散角等光学性质。同时,使用平面波展开法及多重散射法计算光子晶体的能带结构与阈值增益。由实验结果得出,可由改变光子晶体的晶格常数达到调变激光器操作模态的目的。此外,光子晶体的边界形状对激光器波长及半高宽并无显著的影响,但圆形边界的阈值激发能量密度比六角形边界低0.3 mJ/cm²。另一方面,将六角晶格、四角晶格与蜂巢晶格的晶格种类进行比较,蜂巢晶格具有较小的激发能量密度（1.6 mJ/cm²）及发散角（1.3°）,而四角晶格的激发能量密度（3.8 mJ/cm²）及发散角（2.2°）为三者之中最大。多重散射法求得的阈值增益与实验结果相吻合,可视为快速有效设计光子晶体激光器结构的工具。本文研究成果对今后发展高功率蓝紫光氮化镓光子晶体面射型激光器具有指导意义。     

Assessment of damage ranges by measurements of the refractive index in ion implanted LiNbO3 and LiTaO3

Ion implantation in LiNbO₃ and LiTaO₃ produces radiation damage by nuclear collisions. The amorphisation of the lattice reduces the refractive index of the material. In the case of fast ion bombardment with helium this damage layer is buried below the surface. The refractive index profile which then exists is suitable for an optical waveguide on the surface which supports several modes. Analysis of the refractive index profile yields the damage distribution in the crystal and this in turn can be compared with theoretical estimates of the damage production and ion ranges.

Our analyses show that in the high energy range from 0.5 to 2.0 MeV the depth of the damage is predominantly controlled by the electronic stopping.     

Secondary particle emission from a ferromagnetic binary compound

Secondary ion emission from an ion-bombarded binary compound in the ferro- and paramagnetic states has been studied using experimental methods and molecular dynamics simulations. The experiments were performed with a widely used NiPd binary compound, which was bombarded by obliquely incident 10-keV Ar ions. It is established that the intensity of Ni⁺ and Pd⁺ ion emission from a polycrystalline NiPd sample decreases significantly when it passes from the ferromagnetic to paramagnetic state. This effect is explained by a change in the surface binding energy and density of surface states at the Fermi level and by a cumulative process related to sputtering. The energies and directions of emission of secondary particles from poly- and single-crystalline NiPd samples in the ferromagnetic state have been jointly studied. It is established that the maximum of the polar angular distribution of secondary particles deviates toward the normal to the irradiated surface with a decrease in their energy. A difference in the azimuthal distribution of emitted Ni and Pd particles has been observed during the bombardment of a (001)NiPd crystal face and explained by specific features of correlated collisions. The best agreement of experimental data with the results of molecular dynamics simulations is obtained if the calculations are performed with allowance for an experimentally established modified composition of the three uppermost surface layers [39].     

Lattice strain in garnet single crystals caused by high-energy heavy ion irradiation

The effect of high-energy heavy ion bombardment on the lattice parameter of single crystal garnets is investigated. Lattice expansion normal to the surface corresponding to lateral compressive strain is observed via x-ray reflection topography and rocking curve analysis using a double-crystal diffractometer. Studied are (111) garnet wafers of differing composition and epitaxial ferrimagnetic iron garnet films on pure and MgZr-substituted (111) Gd₃Ga₅O₁₂ substrates. Using¹³²Xe and²⁰⁸Pb ions of 1.4MeV/nucleon specific energy, the lattice expansion increases approximately linearly with dose over several orders of magnitude. The specific lattice parameter change is approximately 10⁻¹⁴ per ion per cm² for¹³²Xe ions. A triple epitaxial film is used to obtain strain depth profiles     

Size effects in lithium ion batteries

Size-related properties of novel lithium battery materials, arising from kinetics, thermodynamics, and newly discovered lithium storage mechanisms, are reviewed. Complementary experimental and computational investigations of the use of the size effects to modify electrodes and electrolytes for lithium ion batteries are enumerated and discussed together.Size differences in the materials in lithium ion batteries lead to a variety of exciting phenomena. Smaller-particle materials with highly connective interfaces and reduced diffusion paths exhibit higher rate performance than the corresponding bulk materials. The thermodynamics is also changed by the higher surface energy of smaller particles, affecting, for example,secondary surface reactions, lattice parameter, voltage, and the phase transformation mechanism. Newly discovered lithium storage mechanisms that result in superior storage capacity are also briefly highlighted.