Energy of the frequency-elastic effect in solids

A decrease in the frequency of skeletal vibrations (frequency-elastic effect) has been measured using Raman spectroscopy, and the stretching of backbone interatomic bonds in polyethylene molecules under elastic tensile loading of oriented polyethylene fibers has been measured using X-ray diffraction. It has been found that there are differences in the sign and magnitude of the changes in the zero-point energy and the work of the external force. The energy of the frequency-elastic effect has been explained in terms of the influence exerted by the initial (before loading) anharmonic stretching of backbone bonds and the force of anharmonic pressure, with the separation of the anharmonic (potential) component of the zero-point energy of the solid. A change in the frequency of vibrations corresponds to a change in the harmonic component of the zero-point energy. The loading with an external force causes a redistribution of the zero-point energy components. An energy analysis of the loaded quantum anharmonic oscillator has confirmed the conclusion regarding the mechanism of energy transfer and revealed that, under loading, there is a redistribution of the average values of the kinetic and potential components of the internal energy of the oscillator.     

Analysis of energy distribution in a loaded quantum anharmonic oscillator in a wide temperature range

Analysis of the energy distribution in an ensemble of quantum anharmonic oscillators loaded by an external force in a wide temperature range (from T = 0) is carried out using a general approach based on the virial theorem. At T = 0, anharmonic effects are observed: a linear variation of zero-point energy of an oscillator under loading (energy decrease during extension and increase under compression) and a linear variation of the average kinetic and potential energy components. At high temperatures, at which the dynamics of the oscillators becomes classical, the anharmonic effects are manifested in a linear variation in the vibrational energy and a linear variation in the average kinetic and potential energy components upon an increase in force. Mutually compensating variation in the average kinetic and potential energy components of the internal dynamic energy of an oscillator (energy redistribution upon loading) takes place both at low and high temperatures.     

Energy features of an adiabatically loaded anharmonic oscillator

An excited anharmonic oscillator is considered under conditions of adiabatic (i.e., slow, as compared to the oscillation period) loading with an external force tending to a constant value at long times. The energy characteristics of the adiabatically loaded anharmonic oscillator, such as the instantaneous energy of the oscillator, the maximum kinetic (oscillation) energy, and the kinetic and potential energies averaged over the period, are analytically calculated as a function of the steady-state force. The analytical results are confirmed by the data of numerical calculations. It is established that the external force gives rise to a redistribution of the average kinetic and potential components of the initial energy of the anharmonic oscillator and that the transferred energy portions at a small external force considerably exceed the average work done by the external force.     

Energy features of a loaded quantum anharmonic oscillator

A quantum anharmonic oscillator in the ground state has been considered under the conditions of loading with an external force. The wave functions have been calculated for different forces, and the eigenvalues of the energy of the system have been determined as a function of the load. It has been established that the zero-point energy of the oscillator varies linearly with a variation in the force (decreases under tension and increases under compression) and that the average kinetic and potential components of the energy are also characterized by linear variations.     

Energetics of the thermoelastic effect in solids

The dependence of the temperature on the external adiabatic deformation is determined for a one-dimensional model of a solid — chains of atoms with an anharmonic interaction. The resulting dependences of the average kinetic and potential components of the internal energy on this deformation are compared with a model of adiabatic loading of a single oscillator. Fiz. Tverd. Tela (St. Petersburg) 40, 1548–1551 (August 1998)     

石墨烯低温热膨胀和声子弛豫时间随温度的变化规律

考虑到原子非简谐振动和电子-声子相互作用,用固体物理理论和方法研究了石墨烯格林艾森参量和低温热膨胀系数以及声子弛豫时间随温度的变化规律,探讨了原子非简谐振动项对它们的影响.结果表明:1)在低于室温的温度范围内,石墨烯的热膨胀系数为负值,随着温度的升高,其热膨胀系数的绝对值单调增加,室温热膨胀系数为-3.64×10~(-6)K~(-1);2)简谐近似下的格林艾森参量为零.考虑到非简谐项后,格林艾森参量在1.40-1.42之间并随温度升高而缓慢增大,几乎成线性关系,第二非简谐项对格林艾森参量的影响小于第一非简谐项;3)石墨烯声子弛豫时间随着温度的升高而减小,其中,温度很低(T10 K)时变化很快,此后变化很慢,当温度不太低(T300 K)时,声子弛豫时间与温度几乎成反比关系.     

传感器电解质材料热膨胀性能和热稳定性变化规律研究

以ZrO2固体电解质材料为例,研究氧传感器电解质材料原子振动特点和热膨胀系数及其热稳定性随温度和时间的变化规律,探讨原子非简谐振动的影响。结果表明：原子振动的频率、阻尼系数,在简谐近似下为常数,在考虑到非简谐效应后随温度升高而增大;原子平均位移和热膨胀系数在简谐近似下为零,在考虑到非简谐效应后随温度升高而增大,随的时间的增长而减小;热膨胀性能稳定性温度系数随温度的升高而减小,随时间的增长而增大,即使用时间越长,材料的热膨胀性能稳定性越低;温度越高,热膨胀性能越稳定;非简谐情况下的原子振动的频率、阻尼系数和热膨胀系数与简谐近似下的差值随温度的升高而增大,即温度越高,非简谐效应越显著。     

Thermal expansion near plane and stepped surfaces

A theory of the thermal expansion of the plane and (11n) stepped surfaces of fcc crystals is presented. The temperature dependent relaxations arise from cubic anharmonic terms in the crystal potential energy. We show that the thermal expansion depends on the positions of the atoms with respect to the steps and is greatest for the atom of the upper corner. The knowledge of these new atomic positions at each temperature allows us to calculate new atomic force constants and then new vibrational properties at this temperature. The application is made for a Ni crystal for which we give the corrections, due to the thermal expansion, on the mean square displacements of stepped surface atoms. The variation with temperature of the optical modes due to a light monolayer is also presented.     

Quantum corrected cell model for an anharmonic generalized Lennard-Jones solid

A simple method is proposed to dispose the quantum effect and anharmonic effect at the same time. Considering the quantum effect is remarkable only at low temperature, and tends to zero at high temperature, the potential energy of an atom is expanded harmonically to consider the quantum effect of solids within the harmonic oscillator framework. The anharmonic effect is remarkable only at high temperature, and tends to zero at low temperature, it was disposed by using a classical approximation. The universal formalism is applied to the generalized Lennard-Jones solid. The comparison shows that the results with and without anharmonic effect are in agreement with each other at some low temperature, to which the Einstein model is applicable. The results without anharmonic effect become divergent at slightly higher temperatures; however, the results including anharmonic effect are in good agreement with the experimental data of solid xenon. The method proposed in this paper can be extended to other potentials to develop practical molecular thermodynamic equations of state for solids.     

硅纳米晶体薄膜热膨胀性质的分子动力学研究

基于Stillinger-Weber势对硅纳米晶体薄膜的热膨胀性质进行了分子动力学模拟。研究表明,硅纳米晶体薄膜表面层原子的二聚现象引起薄膜收缩,而原子之间的非和谐势能引起薄膜膨胀;在约400K以下的低温段,由于硅纳米晶体薄膜表面层原子发生二聚的原子数目随温度的升高而明显增多,而原子间非和谐势能很小,故此时二聚主导热膨胀性质,热膨胀系数为负;在高温段（约400K以上）,由于发生二聚的原子数目随温度升高不再显著地增加并渐趋于稳定,而原子间非和谐势能逐渐显著并主导热膨胀性质,故热膨胀系数为正。     

Harmonics generation and chaos in scattering of phonons from anharmonic surfaces

The effective equations of motion for a surface atom in an anharmonic surface potential have been derived for dispersionless one-dimensional substrates. The system is equivalent to a non-linear damped oscillator (Duffing oscillator) with the forcing term depending on the form of the incident wave. Efficiency of harmonics generation, phonon reflection coefficients, effective local density of states, regions of chaotic motion and windows of periodic motion have been comparatively evaluated for the system subject to an oscillating external force and to the irradiation by a monochromatic phonon coming from the bulk. Comparison of the resonant desorption of the surface atom within a given time interval has been made for the same example of anharmonic surface potential in both types of perturbation. Received 9 November 1998     

Thermal Expansion and Deformation of Graphene

Taking into consideration short-atomic-range interactions and anharmonic effects,we calculate the thermal expansion coefficients,Gruneisen parameters,the elastic modulus of graphene varying with temperature and the phonon frequency.The anharmonic effects associated with the graphene deformation are also discussed.The results show that the value of thermal expansion coefficient is negative in the moderate temperature range,and it becomes positive when the temperature grows to be higher than a certain value.The change rate of elastic modulus with respect to temperature and pressure are calculated,and phonon frequencies are estimated.In the process of graphene thermal expansion,it is accompanied with the change of bond length and the rotation around the axis normal to the plane.Our results indicate that the effects due to the bond change are more significant than that of the rotation.We also show that if anharmonic effects are ignored,the thermal expansion coefficient and the Gruneisen parameters are zero,and the elastic modulus and the phonon frequency are constant.If anharmonic effects are considered up to the second term,these values will vary with temperature,and become closer to the experimental value.The higher the temperature is,the more significant the anharmonic effects become.     

Size-dependent thermal buckling of heated nanowires with ends axially restrained

Nanowires (NWs) are being actively explored for applications as nanoscale building blocks of sensors, actuators and nanoelectromechanical systems (NEMS). Temperature changes can induce an axial force within NWs due to the thermal expansion and may lead to buckling. The thermal buckling behaviors of ends-axially-restrained nanowires, subjected to a uniform temperature rise, are studied based on Bernoulli–Euler beam theory including the surface thermoelastic effects. Besides the surface elastic modulus, the influences of surface thermal expansion coefficient are incorporated into the model presented herein to describe size-dependent thermoelastic behaviors of nanowires. The results show that the critical buckling temperature and postbuckling deflection are significantly affected by surface thermoelastic effects and the influences become more prominent as the thickness of nanowire decreases. The corresponding influences of the slenderness ratio are also discussed. This research is helpful not only in understanding the thermal buckling properties of nanowires but also in designing the nanowire-based sensor and thermal actuator.     

Simulation of thermoelastic properties of solids in the framework of an ensemble of anharmonic oscillators

It has been shown that, in a classical ensemble of anharmonic oscillators, the mean value of the oscillator coordinate is a classical parameter in the sense that the statistical sum of the ensemble satisfies, to the second order in the anharmonicity constant, the stationary condition with respect to this parameter. This stationary condition is equivalent to the classical condition for the balance of external and internal forces acting on the oscillator. This equivalence is justified by the fact that the statistical sum, which is stationary with respect to the mean oscillator coordinate, agrees within this accuracy with the usual statistical sum of independent anharmonic oscillators. After introducing the classical parameter into a large thermodynamic system, the energy balance under the mechanical deformation of the system is realized through the exchange between two scale levels: the energy of oscillations at the microlevel and the macroscopic potential energy of deformation of the sample as a whole.     

Path integral computation of phonon anharmonicity

The partition function of an oscillator disturbed by a set of electron particle paths has been computed by a path integral formalism which permits to evaluate at any temperature the relevant cumulant terms in the series expansion. The low temperature cutoffs in the anharmonic cumulant series are determined fulfilling the constraint of the third law of thermodynamics. The general method here proposed has been applied to the semiclassical Su-Schrieffer-Heeger model whose time dependent source current is linear in the oscillator displacement field. We find that this peculiar current induces large electron-phonon anharmonicities on the phonon subsystem. As a signature of anharmonicity the phonon heat capacity shows a peak whose temperature location strongly varies with the strength of the e-ph coupling. Since the electron hopping potential provides a sizeable background in the low and intermediate temperature range, such a peak is partly smeared in the total heat capacity. Low energy oscillators are more sensitive to anharmonic perturbations.Received: 7 January 2004, Published online: 3 August 2004PACS: 71.20.Rv Polymers and organic compounds - 31.15.Kb Path-integral methods - 63.20.Kr Phonon-electron and phonon-phonon interactions     

Functional renormalization group for quantized anharmonic oscillator

Functional renormalization group methods formulated in the real-time formalism are applied to the O(N) symmetric quantum anharmonic oscillator, considered as a 0 + 1 dimensional quantum field-theoric model, in the next-to-leading order of the gradient expansion of the one- and two-particle irreducible effective action. The infrared scaling laws and the sensitivity-matrix analysis show the existence of only a single, symmetric phase. The Taylor expansion for the local potential converges fast while it is found not to work for the field-dependent wavefunction renormalization, in particular for the double-well bare potential. Results for the gap energy for the bare anharmonic oscillator potential hint on improving scheme-independence in the next-to-leading order of the gradient expansion, although the truncated perturbation expansion in the bare quartic coupling provides strongly scheme-dependent results for the infrared limits of the running couplings.     

A Brief Overview of Hard-Thermal-Loop Perturbation Theory

The poor convergence of quantum field theory at finite temperature has been one of the main obstacles in the practical applications of thermal QCD for decades.Here we briefly review the progress of hard-thermal-loop perturbation theory (HTLpt) in reorganizing the perturbative expansion in order to improve the convergence.The quantum mechanical anharmonic oscillator is used as a simple example to show the breakdown of weak-coupling expansion,and variational perturbation theory is introduced as an effective resummation scheme for divergent weak-coupling expansions.We discuss HTLpt thermodynamic calculations for QED,pure-glue QCD,and QCD with N f=3 up to three-loop order.The results suggest that HTLpt provides a systematic framework that can be used to calculate both static and dynamic quantities for temperatures relevant at LHC.     

Investigation of the thermoelastic phase transformation in a NiAl alloy by molecular dynamics simulation

The Ni_xAl_1−x alloys exhibit shape memory effect, for which thermoelastic phase transformations are essential, in the composition range of 60<x<65. The analytical studies are very difficult on the thermoelastic phase transformations because these types of transformations exhibit anharmonic behaviour. In order to overcome this difficulty, it is possible to benefit from the molecular dynamics (MD) calculations based on interatomic interaction potentials. In the present study, the interatomic interactions of Ni_62.5Al_37.5 alloy have been modelled by means of Lennard-Jones potential energy function. A MD cell of 1024 atoms in B2 super lattice has been chosen and the structural changes were investigated on this system with changing temperature. It has been observed that the model alloy exhibits the thermoelastic phase transformation with thermal cycling. A hysteresis has been determined between forward and backward transformation temperatures. The structural analysis is also done before and after the transformation.     

Energetics of an adiabatically-loaded excited anharmonic oscillator

The dependence of the energy characteristics on an adiabatically slowly increasing external force is determined analytically for an anharmonic oscillator. The analytical results are confirmed by a numerical calculation. The nature of the force dependences of the energy characteristics are determined and discussed. Fiz. Tverd. Tela (St. Petersburg) 39, 153–157 (January 1997)     

双外场对费米气体Joule-Thomson效应的调控

研究匀强电场和谐振场构成的双外场对带电费米粒子系统化学势和Joule-Thomson系数的调控作用．在满足Thomas-Fermi近似的条件下,给出有限温度范围内匀强电场和谐振场中带电费米粒子系统的化学势和内能随温度变化的显式函数关系,分析双外场对带电费米粒子系统焦耳-汤姆逊系数的调控作用.研究结果表明：随着温度的升高,带电费米粒子系统的焦汤系数值逐渐由负变正,且临界温度Tc随外电场增强而降低;在适当温度下,外势场的存在会使带电费米粒子系统产生焦耳-汤姆逊正效应.