High-temperature dynamics of surface magnetism in iron thin films

Finite-temperature magnetic properties of iron thin films are investigated by computer simulation over a broad range of temperatures up to the point of the ferromagnetic–paramagnetic phase transition. The coupled dynamics of atoms and magnetic moments is treated using the large-scale spin–lattice dynamics (SLD) algorithm. We investigate surface and bulk magnetic properties of iron, and how these properties vary as a function of temperature, film thickness and surface crystallography. We find that magnetization at surfaces is enhanced at low temperatures and suppressed at higher temperatures, in agreement with experimental observations. The effective Curie temperature of a film decreases as a function of thickness. Short-range magnetic order and non-vanishing spin–spin spatial correlations are found above the Curie temperature. The spin autocorrelation functions exhibit slower oscillations with longer decoherence times near the surface. We also find that the directional spin disorder has a significant effect on the surface strain.     

Study on the temperature distribution of heated falling liquid films

A 2-D theoretical model was derived to present the temperature distribution of falling liquid films flowing over a vertical heated/cooled plate with constant temperature. And the temperature gradients for different flow rates and fluids were also discussed for different liquid films. The temperature distributions for liquid films of water, ethanol aqueous solutions and glycerol aqueous solutions were experimentally investigated with a sensitive thermal imaging system. It is found that the surface temperature of a film flowing over a vertical heated solid plate has a characteristic relationship with the film flow distance. A lower flow rate of the film or a higher temperature of the wall generally leads to a higher surface temperature in the film inception. For films of glycerol aqueous solutions under the same heating conditions, a lower glycerol concentration causes a higher surface temperature of the film, due to the decrease of the liquid viscosity, whereas the ethanol concentration is found to have little influence on the temperature distribution of the film surface. Comparisons of the experimental data and the theoretical model show that the model can adequately describe the surface temperature distribution of a heated falling liquid film.     

硅纳米薄膜法向热导率的进一步分析

应用非平衡分子动力学方法进一步研究了平均温度为300K、厚度为2.715nm-43.44nm的单晶硅薄膜的法向热导率,模拟结果表明,薄膜热导率低于同温度下单晶硅的实验值,存在显著的尺寸效应,当膜厚度在20nm以下时,法向热导率随尺度减小而线性减小,当膜厚度大于20nm时法向热导率随尺度呈现二阶多项式变化。法向热导率的变化规律与面向热导率的变化规律类似,表明薄膜厚度和表面晶格结构对声子传热影响的复杂性。     

金属纳米薄膜在石墨基底表面的动力学演化

采用分子动力学方法研究了金属Au和Pt纳米薄膜在石墨(烯)基底表面的动力学演化过程,探讨了金属薄膜和石墨(烯)基底间的相互作用对金属纳米薄膜在固态基底表面的去湿以及脱附的动力学演化的影响.研究结果表明,在高温下,相同层数的Au和Pt纳米薄膜在单层石墨基底表面上存在不同的去湿现象,主要表现为厚度较小的Pt纳米薄膜在去湿过程中有纳米空洞形成,而同样厚度的Au薄膜在去湿过程中没有形成空洞.Au和Pt两种金属薄膜在高温下都去湿形成纳米液滴,这些液滴最终都以一定的速度脱离基底.在模拟的薄膜厚度范围内(0.2—2.3 nm),Au和Pt纳米液滴脱离基底的速度随厚度增加表现出不同的变化规律.Pt纳米液滴的脱离速度随薄膜初始厚度的增加先增加后减少,而Au脱离速度随厚度的增加先减少,达到一个临界厚度后脱离速度突然迅速增加.利用薄膜与基底间相互作用的不同导致去湿过程中的黏滞耗散不同,定性分析了这种变化规律的原因.此外,进一步研究还发现金属液滴的脱离时间与薄膜厚度和模拟温度的依赖关系,发现脱离时间随薄膜厚度的增加而增加,随模拟温度的升高而减小.这些研究结果可以为金属镀膜、浮选、表面清洁、器件表面去湿等工业生产过程提供理论指导.     

单晶硅薄膜面向热导率分子动力学研究

采用非平衡分子动力学方法(NEMD)研究了室温(300 K)下厚度为2～32 nm的单晶硅薄膜的沿膜平面方向的热导率,并使用Debye-Einstein模型对模拟温度进行了量子修正。模拟表明薄膜面向热导率小于相应的大体积值,并随膜厚度减小而减小,具有显著的尺寸效应。在模拟范围内膜面向热导率略大于其法向热导率;与声子气动力论的定性结果一致。晶体的表面弛豫和表面重构现象导致了MD模拟中体系总内能的升高。     

Dynamics of heat and mass transfer through a water-air interface based on measurements of thermal radio emission at a frequency of 60 GHz

We study the dynamics of heat and mass transfer through a water-air interface on the basis of laboratory radiometric measurements of the time dependence of thermal radio emission of water at a frequency of 60 GHz, which is related to air turbulization above its surface by a fan. We recover the dynamics for the temperature profile in water and in a viscous sublayer of air as well as for the heat flux through the water-air interface. The flux components related to evaporation and heat exchange and the rate of evaporation from a unit surface are determined. An equation for determining the thickness of the viscous sublayer in the air from the heat flux value is obtained;this thickness is about 2 mm under the experimental conditions. The process dependence on the water turbulence is established and methods for determining the thermal film thickness are proposed. In the absence of turbulence in unstable stratified water we observed the development of a periodic convective process from the time the critical value of the Rayleigh number was reached. The heat exchange dependence on the presence of petroleum film on the water surface is studied. It is found that for a film thickness of 5 μm the heat exchange rate decreases by a factor of 3 because of the petroleum presence. Radiophysical Research Institute, Nizhny Novgorod, Russia. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Radiofizika, Vol. 40, No. 3, pp. 351–369, March, 1997.     

Low-frequency Raman spectra of paradichlorobenzene thin films

The low-frequency Raman spectra of paradichlorobenzene nanofilms with a thickness of about 30 μm, 1 μm, and 400 nm are experimentally measured. With decreasing film thickness, the spectral lines shift to lower frequencies and broaden and some additional lines appear, the intensity of which increases with decreasing film thickness. The film structure is modeled using the method of molecular dynamics, and the histograms of lattice vibration spectra are calculated by the Dean method. It is found that a decrease in the film thickness leads to an increase in the lattice parameters and to a higher orientational disorder both inside the film and, especially, at the film surface. The film structure is similar to the structure of the α-paradichlorobenzene single crystal. To correctly interpret the spectra of lattice vibrations, it is necessary to take into account surface vibrations and existence of vacancies in the structure.     

Crystal bridge formation marks the transition to rigidity in a thin lubrication film

We report that the rheological transition in a thin lubrication film of dodecane from bulk to high viscosity states as the thickness is decreased is the result of a novel structural transition. Using nonequilibrium molecular dynamics simulations we find that the initial increase in viscosity as the film thins is due to the formation of isolated crystalline bridges between the surfaces. As the thickness decreases further, these bridges increase in number and organize themselves into a tetratic order in the plane of the surface. We show that this ordered state melts at a temperature of 350 K.     

Thickness-dependent magnetic order and phase-transition dynamics in epitaxial Fe-rich FeRh thin films

The control of magnetic order and phase-transition dynamics by various means is a key towards low-power spintronics. Here, we report a control on magnetic order and phase-transition dynamics by tuning film thickness in epitaxial FeRh films. Reduction of film thicknesses from 200 nm to 5 nm results in an anti-ferromagnetic to ferromagnetic phase change, accompanied by a 0.55% lattice expansion for c-axis. The phase-transition dynamics is highly dependent on the film thickness, and involves the release and recovery of lattice strain that results in a lower transition temperature and larger thermal hysteresis in thinner films. The findings help to understand the origin of thermal hysteresis and phase-transition dynamics in ultra-thin FeRh films. Possible approaches to narrow down thermal hysteresis are proposed.     

金刚石/ZnSe结构中瞬态热栅场的有限元法分析

利用有限元法分析计算了脉冲激光激发瞬态热栅在金刚石薄膜/ZnSe衬底双层结构中的三维温度场分布及变化。通过比较不同厚度金刚石薄膜样品的温度场分布,结果显示金刚石薄膜的厚度对样品中温度场的分布有较大影响,随着薄膜厚度的增大,峰值温度提高并且二次加热现象更加明显。     

Hydrocarbon film formed on the surface of a semiconductor irradiated by an electron beam

The rate of formation of a hydrocarbon film on the surface of a sample subjected to the action of an electron beam is studied at room temperature and in cooling a sample to the liquid nitrogen temperature. The thickness and the optical radiation transmission of such films are measured as functions of the electron beam radiation time, the sample temperature, and the level of vacuum. The film thickness is measured with atomic force microscopy. The absorption of the films is determined by comparing the cathodoluminescence intensities from a pure sample surface and from the surface covered with a film. The experimental results can be used to estimate the film formation rate as a function of the sample temperature and the vacuum and to determine the optical radiation absorption at a wavelength of 300, 360, 550, and 665 nm.     

Atomic simulation of AlGaN film deposition on AlN template

In this article, we study the deposition of AlGaN film on AlN template by molecular dynamics (MD) simulations. The effects of growth temperature and film thickness on the dislocation of deposited AlGaN film are simulated and studied. The atomic structure of deposited AlGaN film is also investigated. We find that the dislocations usually occur at the interface between AlN template and AlGaN film and then extend towards the growth direction. The dislocation density decreases with the increase of AlGaN film thickness, which indicates that increasing the thickness of deposited AlGaN film to a certain extent is beneficial to reducing dislocation. In addition, increasing the growth temperature can also effectively reduce the dislocation in deposited AlGaN film. Furthermore, the crystallinity of deposited AlGaN film could be improved by increasing the growth temperature. This is consistent with the dislocation discussion. The mobility of adatoms increases as the growth temperature increases. So it is easier for adatoms to find their ideal lattice points at higher temperature. Thus the dislocation and other defects can be effectively reduced and the crystal quality of deposited AlGaN film could be improved.     

应变效应对金属Cu表面熔化影响的分子动力学模拟

采用Mishin镶嵌原子势，通过分子动力学方法模拟了金属Cu 的(110)表面在不同应变下的熔 化行为，分析了表面熔化过程中系统结构组态和能量的变化以及固液界面迁移情况.金属Cu 的(110)表面在低于热力学熔点的温度下发生预熔化，准液体层的厚度随温度升高而增加.当 温度高于热力学熔点时，固液界面的移动速度与温度成正比，外推得到热力学熔点为1380K ，与实验结果1358K吻合良好.应变效应（包括拉伸和压缩）导致热力学熔点降低，并促进表 面预熔化进程.在相同温度条件下，准液体层的厚度随应变绝对值的增加而增大.应变效应导 致的固相自由能增加是金属Cu(110)表面热稳定性下降的主要因素，且表面应力和应变方向 的异同也会影响表面预熔化的进程. 关键词： 表面预熔化 热力学熔点 表面应力 分子动力学     

Ferroelectric phase transitions in ultrathin films of BaTiO3

We present molecular dynamics simulations of a realistic model of an ultrathin film of BaTiO3 sandwiched between short-circuited electrodes to determine and understand effects of film thickness, epitaxial strain, and the nature of electrodes on its ferroelectric phase transitions as a function of temperature. We determine a full epitaxial strain-temperature phase diagram in the presence of perfect electrodes. Even with the vanishing depolarization field, we find that ferroelectric phase transitions to states with in-plane and out-of-plane components of polarization exhibit dependence on thickness; it arises from the interactions of local dipoles with their electrostatic images in the presence of electrodes. Secondly, in the presence of relatively bad metal electrodes which only partly compensate the surface charges and depolarization field, a qualitatively different phase with stripelike domains is stabilized at low temperature.     

Phase transition behaviors of a ferroelectric thin film with long-range interactions

Within the framework of the mean-field approximation, the transverse-field Ising model is used to investigate the surface parameter modification of interaction constants and transverse fields on phase transition behaviors of a ferroelectric thin film with long-range interactions. The variation of Curie temperature as a function of the surface transverse field for different surface interaction constants or thickness is discussed. Meanwhile, the variation of Curie temperature as a function of the surface exchange interaction for different surface transverse fields is examined. In addition, the dependence of Curie temperature on the film thickness for different surface exchange interactions and surface transverse fields is obtained.     

Effect of plasticizer on surface of free films prepared from aqueous solutions of salts of cationic polymers with different plasticizers

Acquisition of a more detailed understanding of all technological processes is currently a relevant tendency in pharmaceutical technology and hence in industry. A knowledge of film formation from dispersion of polymers is very important during the coating of solid dosage forms. This process and the structure of the film can be influenced by different additives. In the present study, taste-masking films were prepared from aqueous citric acid solutions of a cationic polymer (Eudragit^® E PO) with various hydrophilic plasticizers (glycerol, propylene glycol and different poly(ethylene glycols)). The mechanical properties, film thickness, wetting properties and surface free energy of the free films were studied. The aim was to evaluate the properties of surface of free films to predict the arrangement of macromolecules in films formed from aqueous solutions of salts of cationic polymers. A high molecular weight of the plasticizer decreased the work of deformation. The surface free energy and the polarity were highest for the film without plasticizer; the hydrophilic additives decreased these parameters. The direction of the change in polarity (a hydrophilic component caused a decrease in the polarity) was unexpected. It can be explained by the change in orientation of the macromolecules, a hydrophobic surface being formed. Examination of the mechanical properties and film thickness can furnish additional results towards a knowledge of film formation by this not frequently applied type of polymer from aqueous solution.     

微液膜动力学特性与稳定性实验研究

气-液两相流设备的性能受限于临界热流密度,开展流动微液膜动力学特性及其稳定性的相关研究是深入理解沸腾危机及临界热流密度机理的关键。采用光学玻璃制成的矩形通道作为实验段,使用微流量齿轮泵驱动去离子水,使其在实验通道入口处与在其上部流动的压缩空气接触形成同向流动的分层流。利用共轭光学探测器对流动微液膜的厚度进行了测量,利用高速摄像机对气-液两相分层流波动特性进行了可视化观测。研究表明,在绝热情况下,当液速一定时,液膜的平均厚度随着气速增加而减小,当气速增加到某一阈值时会导致液膜破裂。     

模拟盒参数对汽液体系模拟过程的影响

为探讨模拟盒参数对分子动力学模拟影响这个长期被忽略的问题,采用Verlet-List搜寻法和Leapfrog差分算法,对分子数目为1000的汽液共存体系进行分子动力学模拟,得到了系统温度为100K时,汽液两相密度、表面张力随系统切片数、汽相空间尺寸、液膜厚度以及步长等模拟盒参数的变化情况.研究结果表明,系统切片数不会影响表面张力及两相密度;体系z轴无量纲长度为60时,模拟值与实验值吻合较好;液膜无量纲厚度达到13以后,液相密度将趋于稳定,两侧界面分子不会相互影响;分子动力学步长不影响平衡后的系统密度,但对表面张力的计算影响较明显.     

高温壁面上静止液滴的Leidenfrost温度模型研究

本文以高温壁面上的静止液滴为研究对象,对其蒸发特性开展了理论研究。不同计算工况下得到的液滴蒸发过程中半径和蒸汽膜厚度变化与实验值吻合良好。结果表明随着壁面温度的降低,蒸汽膜厚度逐渐减小。结合表面粗糙度的影响,研究中提出了Leidenfrost温度的触发机制:当蒸汽膜厚度足够小时,会极易被加热表面的不平整突起贯穿,蒸汽膜的稳定性遭到破坏,从而导致液滴-壁面的直接接触,最终结束膜态沸腾状态。利用此模型预测的Leidenfrost温度与实验值吻合良好,并从理论角度解释了环境压力对Leidenfrost温度的影响机制。     

Temperature and external field-driven microrelief at free surface of smectic-A liquid crystal

A homeotropically oriented smectic-A film on a solid substrate with periodical microrelief is considered. Periodical distortions of the free surface of the film induced by this microrelief are theoretically investigated. The dependence of these distortions on the film thickness, the temperature, and external magnetic (electric) field is obtained. It is shown that, for a certain choice of the shape of the substrate surface microrelief, one can realize a temperature and external magnetic (electric) field control on the microrelief at the free surface of the smectic-A film.