Interface energy of semicoherent metal-ceramic interfaces

An ab initio based approach to determine energies and structures for semicoherent interfaces is developed and applied to the Fe(001)/VN(001) system. To account for elastic displacements resulting from the lattice misfit, we compare an atomistic approach using a model potential (embedded-atom method) with a continuum approach using the Peierls-Nabarro model. The total interface energy of the atomistic modeling is found to be well reproduced by the Peierls-Nabarro model, demonstrating that accurate interface energies of semicoherent interfaces can be obtained by combining first principles for the chemical part of the energy and a Peierls-Nabarro model to account for the elasticity of the media.     

Bloch oscillation and Landau\ben Zener tunnelling in a modulated optical lattice in a photovoltaic photorefractive crystal

We theoretically study the beam dynamical behaviour in a modulated optical lattice with a quadratic potential in a photovoltaic photorefractive crystal.We find that two different Bloch oscillation patterns appear for the excitation of both broad and narrow light beams.One kind of optical Landau–Zener tunnelling also appears upon the Bloch oscillation and can be controlled by adjusting the parameter of the optical lattice.Unlike the case of linear potential,the energy radiation due to Landau–Zener tunnelling can be confined in modulated lattices of this kind.For high input intensity levels,the Landau–Zener tunnelling is suppressed by the photovoltaic photorefractive nonlinearity and a symmetry breaking of beam propagation from the modulational instability appears.     

Effects of Screening and Finite Phonon Energy on the Transport in Quantized Layers in Compound Semiconductors

Analytical expressions for the momentum relaxation times of the conduction electrons in a non-degenerate two dimensional electron gas in the surface of a compound semiconductor have been obtained for interactions with the piezoelectric and deformation potential acoustic phonons taking due account of the screening of the perturbing potential under the the condition of low lattice temperature when the phonon energy cannot be neglected in comparison to the average thermal energy of the electrons and for that matter the equipartition approximation for the phonon distribution is hardly valid. The relaxation times calculated for inversion layers in GaAs and ZnO are found to depend upon the carrier energy, the lattice temperature and the impurity concentration in rather complex manners which are significantly different from what follows from the traditional approach of either neglecting the phonon energy or disregarding the process of screening. It is seen how the finite value of the phonon energy and the screening of the perturbing potential change the mobility characteristics significantly at the low lattice temperatures. The temperature dependence of the zero field mobility that one obtains using the relaxation times calculated here is quite different from the traditional laws.     

Analyzing the Effects of Topological Defect (TD) on the Energy Spectra and Thermal Properties of LiH,TiC and I2 Diatomic Molecules

In this study, the impacts of TD on the energy spectra and thermal properties of LiH, TiC and I₂ diatomic molecules is considered. The Schrodinger equation in cosmic string spacetime is solved with the generalized Morse potential using the well-known (NU) method. The energy spectra and eigenfunction are obtained respectively. The energy spectra is used to obtain the partition function which is then used to evaluate the thermal properties of the system is evaluated accordingly. We find that the energy spectra in the presence of the TD differ from their flat Minkowski spacetime analogue. The effects of the deformation parameter and TD on the thermal properties of the system is also analysed in detail. We observe that the specific heat capacity of the system tends to exhibit quasi-saturation as the deformation parameter and topological defect approaches unity. The results of our study can be applied in the astrophysical situation where these modifications exist in the understanding of spectroscopical data and it may be used as a probe of the presence of a cosmic string or a global monopole in the Universe.     

Elastic and thermodynamic properties of vanadium nitride under pressure and the effect of metallic bonding on its hardness

By the particle-swarm optimization method, it is predicted that tetragonal P42mc, 141md, and orthorhombic Amm2 phases of vanadium nitride （VN） are energetically more stable than NaCl-type structure at 0 K. The enthalpies of the predicted three new VN phases, along with WC, NaC1, AsNi, CsCl type structures, are calculated each as a function of pressure. It is found that VN exhibits the WC-to-CsCl type phase transition at 256 GPa. For the considered seven crystal- lographic VN phases, the structures, elastic constants, bulk moduli, shear moduli, and Debye temperatures are investigated. Our calculated equilibrium structural parameters are in very good agreement with the available experimental results and the previous theoretical results for the NaC1 phase. The Debye temperatures of VN predicted three novel phases, which are all higher than those of the remaining structures. The elastic constants, thermodynamic properties, and elastic anisotropies of VN under pressure are obtained and the mechanical stabilities are analyzed in detail based on the mechanical stability criteria. Moreover, the effect of metallic bonding on the hardness of VN is also investigated, which shows that VNs in P42mc, 141md, and Amm2 phases are potential superhard phases. Further investigation on the experimental level is highly recommended to confirm our calculations presented in this paper.     

Emergence and decay of turbulence in stirred atomic Bose-Einstein condensates

We show that "weak" elliptical deformation of an atomic Bose-Einstein condensate rotating at close to the quadrupole instability frequency leads to turbulence with a Kolmogorov energy spectrum. The turbulent state is produced by energy transfer to condensate fragments that are ejected by the quadrupole instability. This energy transfer is driven by breaking the twofold rotational symmetry of the condensate. Subsequently, vortex-sound interactions damp the turbulent state leading to the crystallization of a vortex lattice.     

Magnetic and Mössbauer properties of Fe doped VN nanoparticles

Nanoparticles of iron doped vanadium nitride are synthesized by simultaneous thermal decomposition and nitridation of [V_(1???x)Fe _x O(NH₂O)₂Gly]·H₂O in NH₃ atmosphere at 973 K for 4 h. Pure VN shows cubic NaCl structure with lattice parameter of a?=?4.126 Å. Lattice parameter increases with Fe-doping. Magnetization increases with increase of Fe amount in VN. Coercivity values are in the range 30–80 Oe, which is relatively so small, compared to pure Fe. From Mössbauer study, it is inferred that single resonance line is due to the high diamagnetic contribution and doublet peaks are due to the paramagnetic contribution, which is assigned to the presence of ζ-Fe₂N phase.     

Phonon spectra and temperature variation of bulk properties of Cu,Ag, Au and Pt using Sutton–Chen and modified Sutton–Chen potentials

Three potentials of the Finnis–Sinclair type are studied with regard to their suitability for predicting bulk thermal and elastic properties of fcc metals Cu, Ag, Au and Pt over a wide temperature range. We start with a particular parametrization of the Finnis–Sinclair model known as the Sutton–Chen potential and a later version of the same, known as the quantum Sutton–Chen potential. The quasiharmonic lattice dynamics method is used to study the temperature variation of the thermodynamic properties. Both models are found to yield poor results for thermal expansion, which can be traced to rapid softening of transverse phonon frequencies with increasing lattice parameter. The form of the Sutton–Chen potential is modified here to seek improvement in the agreement between quasiharmonic calculations and experimental data. It is found that the modified potential better predicts bulk properties in nearly all cases studied. Significant improvement is seen over the Sutton–Chen potential, while lesser but still substantial improvement is observed over the Quantum-Sutton Chen potential.     

Effects of screening of the interaction potential on the mobility characteristics of degenerate surface layers in compound semiconductors at low lattice temperatures

The rates of scattering of the conduction electrons in degenerate two-dimensional electron gas in the surface of compound semiconductors at low lattice temperatures have been obtained for interaction with the piezoelectric and deformation potential acoustic phonons, under different prevailing conditions. The calculations have been carried out taking due account of the screening of the interaction potential at low temperatures where again the phonon energy cannot be neglected in comparison to the average thermal energy of the electrons and, as a result, the equipartition approximation for the phonon distribution can hardly be valid. The scattering rates thus obtained for inversion layers in GaAs and ZnO are found to depend upon the carrier energy, the lattice temperature and the level of degeneracy in quite involved manners, which are very different from what follows if one makes the simplifying approximation of negligible phonon energy or disregards the effects of screening. The mobility characteristics are then obtained using these scattering rates. The results show how the screening of the interaction potential and the finite energy of the intravalley acoustic and piezoelectric phonons significantly change the mobility characteristics of the degenerate surface layers at low lattice temperatures. The inadequacies of the present theory are pointed out and recommendations for possible refinements are discussed.     

Relaxation kinetics for temperature and degeneracy of microcavity polaritons

We apply a semi-classical Boltzmann kinetics for a gas of laser-pulse excited microcavity polaritons taking into account their mutual interaction and their interaction with acoustic phonons. Fitting the temporally evolving polariton distribution above the ground state with a Bose–Einstein distribution, we find the evolution of the temperature and the degeneracy parameter, i.e. the ratio of the chemical potential to the thermal energy. Studying the relaxation in particular for GaAs microcavities we compare our results with recent measurements by Deng et al. In agreement with the experiment we find that the lattice temperature can be reached and that the degeneracy of the condensed gas holds up to 60–80 ps provided a detuning of the cavity mode is applied which increases the exciton component of the lower-branch polaritons and thus their scattering rates.     

由热学性质获取氩晶体原子间各阶力常数

本文基于晶格动力学和量子力学微扰理论推导了氩晶体的热膨胀系数和比热与原子间相互作用的各阶力常数之间的关系公式,在此基础上根据热膨胀系数和比热的数据计算了氩晶体内的原子间相互作用的各阶力常数,并根据这些力常数绘制了原子间相互作用势能曲线,经比对发现该势能曲线与Morse势能曲线能较好吻合,这表明,本文提出的从热膨胀系数和比热获取各阶力常数的方法是正确的。     

由热学性质获取氩晶体原子间各阶力常数

本文基于晶格动力学和量子力学微扰理论推导了氩晶体的热膨胀系数和比热与原子间相互作用的各阶力常数之间的关系公式,在此基础上根据热膨胀系数和比热的数据计算了氩晶体内的原子间相互作用的各阶力常数,并根据这些力常数绘制了原子间相互作用势能曲线,经比对发现该势能曲线与Morse势能曲线能较好吻合,这表明,本文提出的从热膨胀系数和比热获取各阶力常数的方法是正确的。     

Direct absorption of gas-phase atomic hydrogen by si(100): A narrow temperature window

We discuss the thermal conductivity of a chain of coupled rotators, showing that it is the first example of a 1D nonlinear lattice exhibiting normal transport properties in the absence of an on-site potential. Numerical estimates obtained by simulating a chain in contact with two thermal baths at different temperatures are found to be consistent with those based on linear response theory. The dynamics of the Fourier modes provides direct evidence of energy diffusion. The finiteness of the conductivity is traced back to the occurrence of phase jumps. Our conclusions are confirmed by the analysis of two variants of this model.     

Asymptotic analysis of combined breather-kink modes in a Fermi-Pasta-Ulam chain

We find approximations to travelling breather solutions of the one-dimensional Fermi-Pasta-Ulam (FPU) lattice. Both bright breather and dark breather solutions are found. We find that the existence of localised (bright) solutions depends upon the coefficients of cubic and quartic terms of the potential energy, generalising an earlier inequality derived by James [G. James, Existence of breathers on FPU lattices, C. R. Acad. Sci. Paris 332 (2001) 581-586]. We use the method of multiple scales to reduce the equations of motion for the lattice to a nonlinear Schrödinger equation at leading order and hence construct an asymptotic form for the breather. We show that in the absence of a cubic potential energy term, the lattice supports combined breathing-kink waveforms. The amplitude of breathing-kinks can be arbitrarily small, as opposed to the case for traditional monotone kinks, which have a nonzero minimum amplitude in such systems. We also present numerical simulations of the lattice, verifying the shape and velocity of the travelling waveforms, and confirming the long-lived nature of all such modes.     

Energetics of carbon and nitrogen impurities and their interactions with vacancy in vanadium

We studied the energetic behaviors of interstitial and substitution carbon(C)/nitrogen(N) impurities as well as their interactions with the vacancy in vanadium by first-principles simulations. Both C and N impurities prefer the octahedral site(O-site). N exhibits a lower formation energy than C. Due to the hybridization between vanadium-d and N/C-p, the N-p states are located at the energy from-6.00 e V to-5.00 e V, which is much deeper than that from-5.00 e V to-3.00 e V for the C-p states. Two impurities in bulk vanadium, C–C, C–N, and N–N can be paired up at the two neighboring Osites along the 111 direction and the binding energies of the pairs are 0.227 e V, 0.162 e V, and 0.201 e V, respectively.Further, we find that both C and N do not prefer to stay at the vacancy center and its vicinity, but occupy the O-site off the vacancy in the interstitial lattice in vanadium. The possible physical mechanism is that C/N in the O-site tends to form a carbide/nitride-like structure with its neighboring vanadium atoms, leading to the formation of the strong C/N–vanadium bonding containing a covalent component.     

三维随机点阵三态矢量Potts模型Monte Carlo模拟

在三维随机格点阵上对三态矢量Potts模型进行了Monte Carlo数值模拟,构造了N×N×N(N=8,10,12)三种不同大小点阵,分别计算了该自旋系统的能量密度、磁化强度、比热和磁化率等的温度曲线。结果表明该自旋系统在β₆≈0.16处存在着能表征一阶Z(3)对称破缺相变的能量热滞图和比热陡峰,磁化强度的跃变规律亦支持该结论,从而显示出该模型在随机点阵上的相变行为与正方点阵的已有结果的相似性。     

A relativistic coupled-cluster interaction potential and rovibrational constants for the xenon dimer

An accurate potential energy curve has been derived for the xenon dimer using state-of-the-art relativistic coupled-cluster theory up to quadruple excitations accounting for both basis set superposition and incompleteness errors. The data obtained is fitted to a computationally efficient extended Lennard-Jones potential form and to a modified Tang–Toennies potential function treating the short- and long-range part separately. The vibrational spectrum of Xe₂ obtained from a numerical solution of the rovibrational Schrödinger equation and subsequently derived spectroscopic constants are in excellent agreement with experimental values. We further present solid-state calculations for xenon using a static many-body expansion up to fourth-order in the xenon interaction potential including dynamic effects within the Einstein approximation. Again we find very good agreement with the experimental (face-centred cubic) lattice constant and cohesive energy.     

Monte Carlo simulation of radiation damage produced in iron and vanadium by primary knock on atom ‘PKA’

Atomic scale simulation of radiation damage of pure iron and vanadium has been studied using the JA-IPU code based on Monte Carlo simulation. In response to gamma, neutron and any charged particle irradiation, energetic atoms knocked off their lattice position also generate atomic cascades inside the material besides the projectiles. The atomic cascade initiated by the primary knock on atoms (PKAs) of energy in the range 0–50?keV have been simulated in case of iron and vanadium metals. More realistic energy segregation has been achieved by incorporating electronic energy loss (EEL) along with nuclear stopping in the code. It is revealed that the effect of EEL is definite and different at low PKA energy as compared with high energy. The flip over energy is ～8?keV in iron and ～20?keV in the case of vanadium. This difference is found to be more in the case of the displacements than in the case of the defects. Cascade efficiency of vanadium calculated from the JA-IPU code has also been compared with the molecular dynamic simulation and found to be nearly the same.     

First-principles calculations of the structural,electronic, optical and thermal properties of the BNxAs1–x alloys

The present paper aims to study the structural, electronic, optical and thermal properties of the boron nitride (BN) and BAs bulk materials as well as the BN_xAs_1–x ternary alloys by employing the full-potential-linearised augmented plane wave method within the density functional theory. The structural properties are determined using the Wu–Cohen generalised gradient approximation that is based on the optimisation of the total energy. For band structure calculations, both the Wu–Cohen generalised gradient approximation and the modified Becke–Johnson of the exchange-correlation energy and potential, respectively, are used. We investigated the effect of composition on the lattice constants, bulk modulus and band gap. Deviations of the lattice constants and the bulk modulus from the Vegard’s law and the linear concentration dependence, respectively, were observed for the alloys where this result allows us to explain some specific behaviours in the electronic properties of the alloys. For the optical properties, the calculated refractive indices and the optical dielectric constants were found to vary nonlinearly with the N composition. Finally, the thermal effect on some of the macroscopic properties was predicted using the quasi-harmonic Debye model in which the lattice vibrations are taken into account.     

Numerical simulation of exciton dynamics in Cu(2)O at ultra-low temperatures within a potential trap

We have studied theoretically the relaxation behaviour of excitons in cuprous oxide (Cu(2)O) at ultra-low temperatures when excitons are confined within a potential trap by solving numerically the Boltzmann equation. As relaxation processes, we have included in this paper deformation potential phonon scattering, radiative and non-radiative decay and Auger decay. The relaxation kinetics has been analysed for temperatures in the range between 0.3 and 5?K. Under the action of deformation potential phonon scattering only, we find for temperatures above 0.5?K that the excitons reach local equilibrium with the lattice, i.e.?that the effective local temperature is coming down to the bath temperature, while below 0.5?K a non-thermal energy distribution remains. Interestingly, for all temperatures the global spatial distribution of excitons does not reach the equilibrium distribution, but stays at a much higher effective temperature. If we include further a finite lifetime of the excitons and the two-particle Auger decay, we find that both the local and the global effective temperature do not come down to the bath temperature. In the first case we find that a Bose-Einstein condensation (BEC) occurs for all temperatures in the investigated range. Comparing our results with the thermal equilibrium case, we find that BEC occurs for a significantly higher number of excitons in the trap. This effect could be related to the higher global temperature, which requires an increased number of excitons within the trap to observe the BEC. In the case of Auger decay, we do not find a BEC at any temperature due to the local heating of the exciton gas.