Lattice statics calculations for a vacancy in magnesium

Using the Green function method of lattice statics, the lattice distortion in the neighborhood of a vacancy in magnesium has been calculated in three different axially-symmetric (AS) host lattice models and also in a model derived from an empirical interatomic pair potential. The variations in the lattice distortion and the relaxation energy of the vacancy are studied as the size of the defect space is allowed to vary from two to four surrounding neighbors. The perfect static lattice Green functions are computed up to 19 neighbors in the 4 models and the values obtained are shown to be not very sensitive to the model chosen. The lattice relaxation is found to be negligible in all models except in a four-neighbor AS model. The relaxation energies in these four models are computed to be 0.0027 eV, 0.034 eV, 0.28 eV and 0.0069 eV respectively. Results for the monovacancy formation energy, the elastic dipole tensor and the volume change of the crystal due to the vacancy are also presented.     

Strain-induced interaction of interstitials in IVA group hcp metals

Strain-induced (elastic) interactions of oxygen, nitrogen and carbon atoms in IVA group metals, α-Ti, Zr, and -Hf, are calculated in the framework of the microscopic Krivoglaz-Kanzaki-Khachaturyan theory. The experimental elastic constants, lattice spacing of the host metal, and concentration expansion coefficients are used as the input numerical parameters. The resulting interactions are stronger in α-Ti than in α-Zr and α-Hf. A comparative analysis of interactions in the hcp IVA group metals with those in bcc and fcc solid solutions reveals the crystal structure effect. In general, the strain-induced interactions of O, N, and C in hcp IVA group metals are weaker than in bcc solid solutions and are stronger than in fcc solid solutions.     

Computer simulation of vacancy migration in a fcc tilt boundary

Vacancy jumps in a bicrystal model of Σ = 5 (36.9°) [001] tilt boundary in aluminum have been observed at temperatures between 700 and 800 K by means of molecular dynamics simulation. Preliminary results indicated considerable structure dependence and yielded an activation energy for vacancy migration of 0.38 eV. In contrast to a previous study of vacancy migration in a bcc tilt boundary, thermal activation of a boundary interstitial by Frenkel pair production was not observed.     

Computer simulation of the vacancy defects interaction with shuffle dislocation in silicon

The interactions between the 60^° shuffle dislocation and two different types of vacancy defects in silicon are separately studied via the molecular dynamics simulation method. The Stillinger–Weber potential is used to describe the atomic interactions. The results show that the dislocation slip velocity will decrease due to the interaction with the vacancy cluster (V ₆). The simulation also reveals that the divacancy will be absorbed by the dislocation. Meanwhile, a climbing of the dislocation occurs during their interactions. However, the divacancy has little effect on the dislocation slip velocity. Based on the above results, the decrease in threading dislocation density in SiGe/Si heterostructures with the use of low-temperature Si buffer layer may be explained.     

Lattice vibration and thermodynamical properties of a single-layer graphene in the presence of vacancy defects

The phonon density of states(PDOS) and the thermodynamical properties including the heat capacity, the free energy,and the entropy of a single-layer graphene with vacancy defects have been studied theoretically. We first analytically derive the general formula of the lattice vibration frequency, and then numerically discuss the effect of the defects on the PDOS. Our results suggest that the vacancy defects will induce the sawtooth-like oscillation of the PDOS and the specific oscillation patterns depend on the concentration and the spatial distribution of the vacancies. In addition, it is verified that the vacancy defects will cause the increase of the heat capacity because of the vacancy-induced low-frequency resonant peak. Moreover, the influences of the vacancies on the free energy and the entropy are investigated.     

Electronic properties and STM images of vacancy clusters and chains in functionalized silicene and germanene

Electronic properties and STM topographical images of X (=F, H, O) functionalized silicene and germanene have been investigated by introducing various kind of vacancy clusters and chain patterns in monolayers within density functional theory (DFT) framework. The relative ease of formation of vacancy clusters and chain patterns is found to be energetically most favorable in hydrogenated silicene and germanene. F- and H-functionalized silicene and germanene are direct bandgap semiconducting with bandgap ranging between 0.1–1.9 eV, while O-functionalized monolayers are metallic in nature. By introducing various vacancy clusters and chain patterns in both silicene and germanene, the electronic and magnetic properties get modified in significant manner e.g. F- and H-functionalized silicene and germanene with hexagonal and rectangle vacancy clusters are non-magnetic semiconductors with modified bandgap values while pentagonal and triangle vacancy clusters induce metallicity and magnetic character in monolayers; hexagonal vacancy chain patterns induce direct-to-indirect gap transition while zigzag vacancy chain patterns retain direct bandgap nature of monolayers. Calculated STM topographical images show distinctly different characteristics for various type of vacancy clusters and chain patterns which may be used as electronic fingerprints to identify various vacancy patterns in silicene and germanene created during the process of functionalization.     

Computer simulation studies of anisotropic systems

A model nematogenic mixture of rod-like and plate-like particles has been studied using Monte Carlo computer simulation. The mixture is found to separate into two uniaxial phases and does not form a biaxial nematic as previously proposed.     

Thermodynamic properties of noble metal clusters:molecular dynamics simulation

The thermodynamics properties of noble metal clusters Au_N, Ag_N, Cu_N, and Pt_N (N = 80, 106, 140, 180, 216, 256, 312, 360, 408, 500, 628, 736, and 864) are simulated by micro-canonical molecular dynamics simulation technique. The potential energy and heat capacities change with temperature are obtained. The results reveal that the phase transition temperature of big noble metal clusters (N ⩾ 312 for Au, 180 for Ag and Cu, and 360 for Pt) increases linearly with the atom number slowly and approaches gently to bulk crystals. This phenomenon indicates that clusters are intermediate between single atoms and molecules and bulk crystals. But for the small noble clusters, the phase transition temperature changes irregularly with the atom number due to surface effect. All noble metal clusters have negative heat capacity around the solid-liquid phase transition temperature, and hysteresis in the melting/freezing circle is derived in noble metal clusters.     

Thermodynamic properties of noble metal clusters: molecular dynamics simulation

The thermodynamics properties of noble metal clusters Au_N, Ag_N, Cu_N, and Pt_N (N = 80, 106, 140, 180, 216, 256, 312, 360, 408, 500, 628, 736, and 864) are simulated by micro-canonical molecular dynamics simulation technique. The potential energy and heat capacities change with temperature are obtained. The results reveal that the phase transition temperature of big noble metal clusters (N ? 312 for Au, 180 for Ag and Cu, and 360 for Pt) increases linearly with the atom number slowly and approaches gently to bulk crystals. This phenomenon indicates that clusters are intermediate between single atoms and molecules and bulk crystals. But for the small noble clusters, the phase transition temperature changes irregularly with the atom number due to surface effect. All noble metal clusters have negative heat capacity around the solid-liquid phase transition temperature, and hysteresis in the melting/freezing circle is derived in noble metal clusters.     

纤锌矿ZnO：Cu体系空位缺陷的电磁特性理论研究

ZnO:Cu体系具有p型导电性并出现室温铁磁性,但是对于其磁性来源还颇有争议.用Cu掺杂ZnO晶体容易增加空位缺陷产生的几率,从而使ZnO:Cu体系产生磁性.因此,本文采用基于密度泛函理论的第一性原理平面波超软赝势法对ZnO:Cu及其本征空位缺陷体系进行了理论研究,分别计算分析了ZnO:Cu超晶胞中相对Cu为近邻、次近邻、远近邻位置锌空位和氧空位的出现后体系的晶格结构、形成能、能带结构、态密度以及磁矩,以便准确合理地对其电磁特性进行判定.结果表明,ZnO:Cu远近邻VZn容易形成且其费米能级附近态密度较无缺陷体系增大,导电性增强;而含VO的缺陷体系禁带远远增大且变为间接带隙半导体,其费米能级处的态密度几乎不变或微弱减小,导电性无增强.Cu近邻VZn和VO的引入会导致ZnO:Cu掺杂系统的磁性相几乎或完全消失,但较远VO的出现无法显著改变磁性,较远VZn的出现使体系磁性增强.因此,在实验过程中要实现ZnO:Cu掺杂体系的良好电磁特性,应尽量避免Cu近邻VZn和VO的出现,而有效利用远近邻锌空位缺陷.     

Computer simulation studies of magnetic phase transitions

The advancements which have been made in the use of computer simulations to study magnetic-phase transitions and critical phenomena are reviewed. We describe how the use of a combination of sophisticated Monte Carlo simulation algorithms and reweighting (histogram) techniques have allowed the determination of the static critical behavior with unprecedented precision. The study of “dynamic” critical behavior in simple spin models by both Monte Carlo and spin dynamics methods is also reviewed. Recent estimates for dynamic critical exponents are given including those for true dynamics.     

NMRON studies of ferromagnetic hcp and fcc Co

The high resolution hyperfine spectroscopy, modulated adiabatic passage of oriented nuclei (MAPON), has been applied for the first time to high purity, elemental systems. Detailed comparisons between the electric quadrupole hyperfine interactions (EQI’s) and, in particular, their distributions, are obtained for⁶⁰CoCo where the hosts are a single crystal of hcp cobalt and a polycrystalline cobalt foil of predominantly fcc character. For hcp Co, with the electronic magnetization, M, parallel to the c-axis, the mode value P/h=3e²qQ/4I(2I−1)h=−48.5(5) kHz. This fractional distribution implies the sharpest electric field gradient (efg) measured in a metal to date, using MAPON spectroscopy, in excess of two times sharper than that of the most dilute impurity efg in a crystallographically cubic ferromagnetic host. The mode efg is V_zz=−27.3(32)×10¹⁹ Vm⁻². For the polycrystalline, predominantly fcc foil, prepared by quenching, the EQI mode value is P/h=−6.2(4) kHz with a FWHM of 12.0(7) kHz yielding a mode efg of V_zz=−3.5(5)×10¹⁹ Vm⁻².     

First-Principles Calculation of Lattice Dynamics of bcc and hcp Iron Under High Pressures

Lattice dynamics and electron-phonon coupling are calculated for non-magnetic hcp iron at 100 GPa by a first-principles linear response full-potential LMTO method. Superconducting transition temperature is estimated to be less than 0.5 K. For ferromagnetic bcc iron lattice dynamical calculations are performed for 9.8 GPa as well as for ambient pressure. The results of calculation reproduce well the pressure dependence of phonon dispersion curves observed by neutron scattering measurements.     

Molecular dynamics simulation of thermodynamical properties of copper clusters

The melting and freezing processes of Cu_N (N=180, 256, 360, 408, 500, 628 and 736) nanoclusters are simulated by using micro-canonical molecular dynamics simulation technique. The potential energies and the heat capacities as a function of temperature are obtained. The results reveal that the melting and freezing points increase almost linearly with the atom number in the cluster increasing. All copper nanoclusters have negative heat capacity around the melting and freezing points, and hysteresis effect in the melting/freezing transition is derived in Cu_N nanoclusters for the first time.     

Molecular dynamics simulation on mechanical properties of crystalline CoSb3 with vacancy defect

The present work has investigated the tensile mechanical behavior of the skutterudite CoSb₃ single-crystal in the presence of antimony vacancies, since the antimony atoms in CoSb₃ are active and are usually easy to lose in practice. The molecular dynamics simulation method is employed. The vacancy atoms, whose fraction is limited up to 5%, are chosen randomly. The virtual uniaxial tension is carried out by strain controlling along a principal crystallographic direction at 300 K. The specimens with vacancies show similar stress–strain response features to there of the perfect crystal. However, the effective Young's modulus decreases linearly with the increase of the vacancy content, and the ultimate strength drops substantially from no vacancy to even a small vacancy fraction. Temperature dependence of the simulation results is also considered. Both Young's modulus and the ultimate strength exhibit an approximately linear reduction with increasing temperature for a specific vacancy fraction, and moreover, the reduction rate is comparable for different vacancy fractions. The Vacancy distribution effect is briefly discussed as well. As the vacancy concentration becomes uniform, the ultimate strength of the material would be promoted significantly.     

Computer study of the formation of water-ammonia clusters and their dielectric properties

The absorption of one to six ammonia molecules by the (H2O)50 cluster is studied by the molecular dynamics method under near-atmospheric conditions. The capture of NH 3 molecules by a water cluster produces an increase in the integrated intensity of IR absorbance, substantially decreases emission power in the frequency range of 0≤ω≤3500cm-1,and transforms a continuous reflectance spectrum into a banded one. Adsorption of ammonia molecules by water clusters greatly diminishes the number of electrons that are active with respect to electromagnetic radiation. The present results are also compared with the experimental findings wherever available.     

Activation energies for the formation and evaporation of vacancy clusters in silicon

The thermal evolution of vacancy-type defects in Czochralski (Cz-) and epitaxially grown (epi-) silicon has been investigated using variable-energy positron annihilation spectroscopy. Heating at 300-500 degrees C caused rapid migration of divacancies and clustering of the resulting defects with activation energies of 2.1(2) and 2.7(7) eV in epi- and Cz-Si. Clustering occurred more rapidly in Cz-Si, attributed to the seeding effect of impurities. Heating at 500-640 degrees C annealed the clusters with activation energies of 3.9(3) and 3.6(3) eV in epi- and Cz-Si, linked to the vacancy-cluster binding energy.     

Electrodeposited cobalt films: hcp versus fcc nanostructuring and magnetic properties

The crystallographic structure and morphology of electrodeposited cobalt films on Au(111) is found to be very sensitive on the electrolyte pH value and on the overpotential applied during deposition. The samples, 2 to 500 nm thick, where characterized by nuclear magnetic resonance (NMR), atomic force microscopy (AFM) and electron diffraction. The latter technique shows that the Co films grow in registry with the gold underlayer, reproducing the Au(111) texture. During the first stage of growth and depending on overpotential and pH value, either continuous hcp Co films or hcp Co islands are formed. Only the latter growth mode leads to an out of plane magnetization with 100% of remanence. Increasing the thickness, fcc Co becomes the prevailing phase. Eventually the fcc to hcp ratio saturates at the same value regardless the overpotential. The thickness for which the equilibrium fcc to hcp ratio is obtained as well as the sample structure and morphology before saturation, depend strongly on the overpotential value. In any case, the predominance of the fcc Co phase leads to an in plane magnetization of the thick samples. This study opens up new opportunities of engineering the properties of electrodeposited cobalt films. Received 29 February 2000 and Received in final form 3 July 2000     

On the interaction between a vacancy and self-interstitial atom clusters in metals

Atomic-scale computer simulation is used to study the interaction between a vacancy and a cluster of self-interstitial atoms in metals with hcp, fcc and bcc crystal structure: α-zirconium, copper and α-iron. Effects of cluster size, atomic structure, dislocation nature of the cluster side and temperature are investigated. A vacancy can recombine with any interstitial in small clusters and this does not affect cluster mobility. With increasing sizes clusters develop dislocation character and their interaction with vacancies depends on whether the cluster sides dissociate into partial dislocations. A vacancy recombines only on undissociated sides and corners created with undissociated segments. Vacancies inside the cluster perimeter do not recombine but restrict cluster mobility. Temperature enhances recombination by either increasing the number of recombination sites or assisting vacancy diffusion towards such sites. The results are discussed with relevance to differences in irradiation microstructure evolution of bcc, fcc and hcp metals and higher level theoretical modelling techniques.