THEORETICAL CALCULATION ON THE PAIR POTENTIALS BETWEEN LIGHT RARE-EARTH METALLIC ATOMS

In order to calculate the pair potentials between light rare-earth metallic atoms with double hexagonal close-packed (dhcp) crystal structure, a M?bius inversion transform formula for the dhcp structure is proposed. The pair potentials for the light rare-earth atoms are calculated by this formula. These pair potentials are fitted to the analytic Morse-type potential expressions.     

An oblique-incidence optical reflectivity difference and LEED study of rare-gas growth on a lattice-mismatched metal substrate

We studied the growth of Xe on Nb(110) from 33 K to 100 K using a combination of low-energy electron diffraction and an in situ oblique-incidence optical reflectivity difference technique. We found that a hexagonal close-packed Xe film grows after a transition layer of three monoatomic layers thick is formed. The first two monolayers, influenced by both the interaction with the Nb substrate and the Xe–Xe interaction, lack long-range order. The third monolayer forms a bulk-like hexagonal close-packed structure. Subsequently a bulk-phase Xe(111) film grows in step-flow mode from 54 K down to 40 K. At 40 K, we observed a brief crossover to a layer-by-layer mode. At 33 K the growth proceeds in a kinetically limited multilayer or a three-dimensional island mode. PACS 68.35.Fx; 68.35.Ja; 82.20.-w; 61.16.Ch     

Observation of condensed phases of quasiplanar core-softened colloids

We experimentally study the condensed phases of repelling core-softened spheres in two dimensions. The dipolar pair repulsion between superparamagnetic spheres trapped in a thin cell is induced by a transverse magnetic field and softened by suitably adjusting the cell thickness. We scan a broad density range and we materialize a large part of the theoretically predicted phases in systems of core-softened particles, including expanded and close-packed hexagonal, square, chainlike, stripe or labyrinthine, and honeycomb phase. Further insight into their structure is provided by Monte Carlo simulations.     

Vibrational-electronic coupling in IrF6, OsCl6 2− and IrCl6 2−

The results obtained in a previous paper [1] for an unsymmetric regular model are applied to solid hydrogen at low temperatures when the lattice structure and the quadrupole-quadrupole interaction make the interaction energies non-isotropic. It is shown that, as for the lattice structures with isotropic interactions, no second-order transition is likely to occur through a cooperative rotational effect. The possible occurrence of spatial ordering on sub-lattices is discussed. It is found that such ordering is unlikely to occur at low temperatures on the face-centred cubic lattice, but that on the hexagonal close-packed lattice (which is the probable crystal structure) there is a second-order transition to an ordered state. Using a zeroth-order approximation the temperature at which this transition occurs in pure ortho-hydrogen is found to be 5·8°k.     

New Form for the Coulomb Potential in Complex Crystals. Part III

The present paper continues our works [1, 2] devoted to the construction of the Coulomb potential at an arbitrary point of the unit cell of crystals with a close-packed hexagonal (CPH) lattice by the Green's function method. Convergence of the real space and reciprocal lattice sums in the Green's function is investigated and the optimal convergence parameter is chosen. The method is used to construct the Coulomb potential in Ti, Co, and Zn metals. Calculations are performed for four directions. Nonmonotonic behavior of nuclear and electron components of the potential in the cell is established. The crystal potential is also calculated for these metals with allowance for the exchange interaction in the Slater approximation.     

The ground-state structure and physical properties of RuC: first-principles calculations

We have extensively explored the ground-state structure of RuC using the particle swarm optimization algorithm for crystal structural prediction. A hexagonal R-3m structure has been proposed as the best candidate, which is energetically more favorable than the previously proposed zinc blend structure. The R-3m-RuC possesses alternative stacking of double hexagonal close-packed Ru atom layers and C atom layers, and it is dynamically stable evidenced by the calculation of phonon dispersion. The calculated large bulk modulus, shear modulus, and elastic constant C 44 reveal that it is an ultra-incompressible and hard material. The evidence of strong covalent bonding of Ru-C, which plays an important role to form a hard material, is manifested by the partial densities of states analysis.     

Formation of two-dimensional crystal-like structures from inclusions in smectic C films

The structures formed by inclusions in smectic C (SmC) free-standing films are investigated using polarized light microscopy. The domains confined in these two-dimensional (2D) systems induce distortion of the inplane orientational order, which governs the elastic interaction between the inclusions. The balance between long-range quadrupolar attraction and short-range repulsion gives rise to a nontrivial collective behavior of domains. Various 2D structures are created as a function of the concentration and size of inclusions. We observe the formation of chains and then a 2D square lattice when the concentration of domains increases. Further increase in the domain size leads to the transition from square to hexagonal close-packed structure.     

Molecular dynamics investigation of the size effect upon the β → α transformation in Zr nanocrystals

The stability of the β phase in cubic zirconium nanoparticles has been calculated as a function of the size r (r varies in the range from 2.5 to 11.5 nm) by the molecular dynamics method with the many-body interatomic interaction potential obtained within the embedded-atom model. It has been demonstrated that the temperature T _k at which the cubic cluster of body-centered cubic zirconium becomes structurally unstable depends nonlinearly on the particle size. The curve T _k (r) exhibits a pronounced maximum in the range r ≈ 4.3−4.7 nm. It has been established that the mechanism of the structural transition from the body-centered cubic phase to the hexagonal close-packed phase depends substantially on the particle size. For particles with sizes in the range from 2.5 to 5.0 nm, there exists a temperature range in which the transition from the body-centered cubic phase to the hexagonal close-packed phase remains incomplete for a long time. In this case, two phases coexist and the initial particle undergoes a strong deformation along the habit plane.     

Reconstructive structural phase transitions in dense Mg

The question raised recently about whether the high-pressure phase transitions of Mg follow a hexagonal close-packed (hcp) → body centered cubic (bcc) or hcp → double hexagonal close-packed (dhcp) → bcc sequence at room temperature is examined by the use of first principles density functional methods. Enthalpy calculations show that the bcc structure replaces the hcp structure to become the most stable structure near 48 GPa, whereas the dhcp structure is never the most stable structure in the pressure range of interest. The characterized phase-transition mechanisms indicate that the hcp → dhcp transition is also associated with a higher enthalpy barrier. At room temperature, the structural sequence hcp → bcc is therefore more energetically favorable for Mg. The same conclusion is also reached from the simulations of the phase transitions using metadynamics methods. At room temperature, the metadynamics simulations predict the onset of a hcp → bcc transition at 40 GPa and the transition becomes more prominent upon further compression. At high temperatures, the metadynamics simulations reveal a structural fluctuation among the hcp, dhcp, and bcc structures at 15 GPa. With increasing pressure, the structural evolution at high temperatures becomes more unambiguous and eventually settles to a bcc structure once sufficient pressure is applied.     

High-pressure crystal structure studies of Fe,Ru and Os

In order to reveal structural trends with increasing pressure in d transition metals, we performed full potential linear muffin-tin orbital calculations for Fe, Ru, and Os in the hexagonal close packed structure. The calculations cover a wide volume range and demonstrate that all these hexagonal close-packed metals have non-ideal c/a at low pressures which, however, increases with pressure and asymptotically approaches the ideal value at very high compressions. These results are in accordance with most recent experiment for Ru and Os. The experimental data for iron is not conclusive, but it is believed that the c/a ratio decreases weakly with increasing pressure at moderate compression. Since, the experimental and calculated equations of state for iron are in increasingly good agreement with increasing pressure, it is possible that either the negative c/a trend is valid only for a restricted pressure range, or related to the experimental difficulties (e.g. non-hydrostaticity).     

Molecular dynamics investigation of the structural stability of body-centered cubic zirconium nanofilms

The influence of the film thickness and temperature on the phase stability of body-centered cubic (BCC) zirconium in infinite films with different crystallographic orientations has been investigated using the molecular dynamics method with a many-body interatomic interaction potential obtained within the embedded atom model. The calculations have been performed for BCC zirconium films with thicknesses ranging from 2 to 13 nm and with low Miller indices (001), (110), and (111). It has been shown that the BCC(001) zirconium nanofilms with thicknesses up to 6.1 nm, which are formed in the temperature range from 500 to 1300 K, undergo a reorientational phase transition through an intermediate metastable face-centered cubic (FCC) phase with the subsequent transformation into the hexagonal close-packed (HCP) structure (BCC(001)-FCC-BCC??(110)-HCP). When the temperature of initialization of the films is 500 K and below, the BCC-FCC transformation is observed and the FCC phase remains stable. The (110) films are characterized by a strong dependence of the temperature of the BCC-HCP phase transition on the film thickness up to values of 5.8 nm. In the (111) films, the amorphization of the initial BCC phase with the subsequent formation of the BCC phase with a twin structure is observed.     

Second-order inner displacement in the hexagonal close-packed structure

Expressions given recently by Ramanand et al. for second-order sublattice displacements in the hexagonal close-packed structure are shown to be in error. The use of inner elasticity theory leads to expressions that conform fully to the requirements of thermodynamics and crystal symmetry.     

Neutron diffraction study of polycrystalline 4He in a porous medium

The elastic (diffraction) component of the neutron scattering cross section, which carries information on the atomic structure of solid helium confined in silica aerogel, has been studied. Analysis of the crystalline structure of solid helium in a porous medium, which is determined from the existing neutron diffraction data, indicates that the superfluid phase is localized inside a hexagonal close-packed phase and is not present in a body-centered cubic crystal. It has also been revealed that the addition of the ³He isotope changes the structure of solid helium and hardly affects the formation of a superfluid phase.     

Theory of vacancy formation energies in metallic alloys and in mixtures

A pair potential theory is developed for the vacancy formation energy in binary systems, in relation to liquid structure near melting. The theory makes the assumption that atomic relaxation round vacancies can be neglected: it is therefore appropriate to hot close-packed systems.While the theory is general, embracing metallic alloys and insulating mixtures like Ar-Kr, we have approximately evaluated the formula using the mean spherical approximation outside the cores, together with the Percus-Yevick theory for mixtures of hard spheres. These latter approximations are valid for Ar-Kr mixtures, but not for metallic alloys.     

Effect of temperature on structural transformations of nickel nanoclusters

The gas-phase condensation of nickel nanoclusters is simulated by the molecular dynamics method with the use of tight-binding potentials. It is revealed that subsequent heating of the synthesized clusters to temperatures of 400–500 K leads to a substantial improvement of their internal structure with a hexagonal close-packed phase predominating. Upon heating of the nanoparticles above the melting point and subsequent gradual cooling, the formation of a cluster structure depends strongly on the cooling rate. The inference is made that heating of the nanoclusters synthesized from a gas phase can be used for the controlled formation of nickel nanoparticles with a predicted structure.     

金属目标原子晶格结构对其量子雷达散射截面的影响

量子雷达散射截面是描述光量子态照射下目标可见性的重要参数. 本文对量子雷达散射截面的推导进行了扩展, 使其可以应用于非平面凸目标的QRCS计算. 针对面心立方、体心立方以及密排六方三种金属原子晶格所构成的目标的量子雷达散射截面进行了计算, 结果表明不同的原子排列方式下, 目标QRCS主瓣基本不变, 而量子旁瓣在原子排列稀疏的目标中更为明显.     

The energetics of large Lennard-Jones clusters: transition to the hexagonal close-packed structure

The energetics of large multiply twined particles (MTPs) such as decahedra with fivefold symmetry, face-centred cubic (fcc) and hexagonal close-packed (hcp) clusters in size from 2000 to ~45000 atoms was numerically analysed. Clusters were relaxed freely under the Lennard-Jones pair potential to the energy minimum. The essential extension of size compared to previous studies and the additional shape-optimisation of hcp and fcc clusters as well as truncated decahedra appears to be of high importance in the potential energy analysis. The best-optimised decahedra were confirmed to be the most favourable structure from 2000 to ~10⁵ atoms. Only in the short size interval, above N ∼10000 atoms, the best-optimised fcc clusters and simplest Marks' decahedra could alternate, while above N ∼14000 atoms does the shape-optimised hcp structure be proved to become more favourable for single crystal particles compared to the best-optimised fcc structure. Depending on shapes and sizes, decahedra and hcp clusters can alternate in the wide size interval above N ∼ 14000 atoms and presumably form the mixed abundances of clusters belonging to the both symmetries. Finally, the upper limit for stable MTPs was estimated to be about N ∼10⁵ atoms, while above only the hcp clusters are the most favourable.     

六方密堆二元合金的有序结构

采用晶格气体模型,用密度波理论确定了六方密堆二元合金的10种有序结构类型、14种完全有序结构,并对一些典型实验结果给予解释. 关键词： 六方密堆晶格 二元合金 有序结构 密度波