Size-dependent phonon transmission across dissimilar material interfaces

In this paper, we study the size effects on the phonon transmission across material interfaces using the atomistic Green's function method. Layered Si and Ge or Ge-like structures are modeled with a variety of confined sizes in both transverse and longitudinal directions. The dynamical equation of the lattice vibration (phonon waves) is solved using the Green's function method and the phonon transmission is calculated through the obtained Green's function. Phonon transmission across a single interface of semi-infinite Si and Ge materials is studied first for the validation of the methodology. We show that phonon transmission across an interface can be tuned by changing the mass ratio of the two materials. Multi-layered superlattice-like structures with longitudinal size confinement are then studied. Frequency-dependent phonon transmission as a function of both the number of periods and the period thickness is reported. A converged phonon transmission after ten periods is observed due to the formation of phonon minibands. Frequency-dependent phonon transmission with transverse size confinement is also studied for the interface of Si and Ge nanowire-like structures. The phonon confinement induces new dips and peaks of phonon transmission when compared with the results for a bulk interface. With increasing size in the transverse direction, the phonon transmission approaches that of a bulk Si/Ge interface.     

Molecular dynamics studies of ultrafast laser-induced nonthermal melting

Molecular Dynamics (MD) is employed to investigate nonthermal melting triggered by coherent phonon excitation in bismuth telluride, which has Peierls distortion in the lattice structure. Results showed that the structural distortion caused by coherent phonons appears as early as 80 fs, while it takes several picoseconds for the whole phonon-excited area to evolve into a liquid state. It was also found that the temperature in the phonon-excited area rises quickly within tens of femtoseconds, while the rest of the lattice remains at the initial temperature even after several picoseconds, which is separated from the high temperature region across a thin transition area. This phenomenon is analogous to the heat transfer across a solid–liquid interface, even though in our case there is no abrupt solid-liquid interface between the cold lattice and the quasiliquid.     

Molecular dynamics simulations of interfaces between NiO and cubic ZrO2

The structures of eight heterophase interfaces between cubic ZrO₂ and NiO simulated by molecular dynamics (MD) are compared with those of the corresponding isolated surfaces to better understand the factors influencing interface formation and coherency in ceramic oxides. The near coincident site lattice (NCSL) theory used to construct initial configurations with small lattice mismatch between low index crystal planes is extended to describe interface planes with rectangular symmetry. Interface energies, works of adhesion, expansion volumes, lattice strains and planar structure factors are reported for several bicrystals. Most interfaces are found to consist of disordered, open structures with correspondingly high energies as a consequence of the strong repulsive forces between like-charged ions brought into close proximity. The exception is the (111) NiO//(100) c-ZrO₂ interface, which exhibits good coherency across the interphase boundary and consists of a shared oxygen plane. The relatively high crystallinity of the interface explains its low energies and small excess volume. The results are discussed in the context of developing a simulation-based method for identifying interface configurations with high lattice coherency and strong cohesiveness for optimizing the properties of composites of technologically important materials.     

Radiative phonon transport in silicon and collisional energy transfer in aluminum films due to laser short-pulse heating: Influence of laser pulse intensity on temperature distribution

Energy transfer across aluminum and silicon films through phonon transport is examined in line with the laser short-pulse interaction with the aluminum film. The modified two-equation model is incorporated to compute electron and lattice site temperatures in the aluminum film while phonon radiative transport is used to predict equilibrium temperature in the silicon film. The thermal boundary resistance is considered at the interface of the films in the analysis. The numerical scheme using the finite difference method is adopted to solve the governing equations of energy. It is found that lattice site temperature rise is gradual in the aluminum film in the late heating period. However, equilibrium temperature decay is sharp in the region of silicon interface during this period. The thermal boundary resistance lowers lattice site temperature considerably in the region of the aluminum interface.     

Modelling of mass-transfer induced instabilities at liquid–liquid interfaces based on molecular simulations

Interfaces and especially mass transfer across interfaces are of great importance in many fields of chemical engineering. Interfacial convection, which is generally called the Marangoni effect, may improve mass transfer across interfaces quite drastically and has not been investigated adequately in detail. In order to investigate the influence of mass transfer on a liquid–liquid interface molecular computer simulations have been performed. Since many molecules have to be considered for a significant modelling of the interface, cubic lattice systems have been chosen for the simulation which proceeds according to the Monte-Carlo scheme. The parameters that describe the thermodynamic and transport properties resemble those of realistic standard EFCE test systems for extraction. Results of various Monte-Carlo simulations show that under certain conditions mass transfer across interfaces induces the formation of nano droplets in the close vicinity of the interface. The different combinations of the nano droplet behaviour due to attractive or repulsive long-range forces together with the characteristics of coalescence may lead to different macroscopic interfacial instabilities such as spontaneous emulsification or eruptions. Based on diffusive and thermodynamic properties of the chosen lattice system a first stability criterion which allows the prediction of the onset of nano droplet formation is developed. The theoretical results compare well with experimental observations at a single drop and in a two-phase cell where the instabilities are investigated optically via Schlieren optics.     

Embedding sharp interfaces within the lattice Boltzmann method for fluids with arbitrary density ratios

Current lattice Boltzmann methods for simulating two fluids create a diffuse interface between the fluids. In this work, we develop a novel technique for embedding sharp interfaces between fluids with unbounded density ratios for the LB method. Distribution functions streamed across an interface are transformed so that the receiving node is passed information corresponding to its fluid phase. Two different methods are employed to determine the transformation. The first uses analytical distribution functions from steady Poiseuille flow to determine the jump in moments of the distribution functions across the interface. The second uses approximate expansions of distribution functions to determine jumps in distribution functions. The accuracy and stability of the methods are examined in simulations of Poiseuille-Couette flows with an interface parallel to the walls. Both methods show linear convergence to the analytical solution.     

The scattering of phonons of arbitrary wavelength at a solid-solid interface: Model calculation and applications

A one-dimensional lattice model of a solid-solid interface is presented within which it is possible to characterize the scattering of phonons at the interface as a function of wavelength. The probability for a phonon to be transmitted across the interface is found generally to decrease with decreasing wavelength, although phenomena such as total reflexion and resonant transmission may occur. Conditions for the existence of a localized interface mode are given. The thermal boundary resistance for heat flow across the interface is expressed in terms of an average temperature-dependent phonon transmission coefficient which generally increases with decreasing temperature and approaches the continuum value at very low temperature. Applications of these results to three-dimensional interfaces in general, and particularly to heat dissipation in catalysts, high-frequency phonon radiators, and Kapitza resistance, are discussed.     

Dislocation transmission across the Cu/Ni interface: a hybrid atomistic–continuum study

The strengthening mechanisms in bimetallic Cu/Ni thin layers are investigated using a hybrid approach that links the parametric dislocation dynamics method with ab initio calculations. The hybrid approach is an extension of the Peierls–Nabarro (PN) model to bimaterials, where the dislocation spreading over the interface is explicitly accounted for. The model takes into account all three components of atomic displacements of the dislocation and utilizes the entire generalized stacking fault energy surface (GSFS) to capture the essential features of dislocation core structure. Both coherent and incoherent interfaces are considered and the lattice resistance of dislocation motion is estimated through the ab initio-determined GSFS. The effects of the mismatch in the elastic properties, GSFS and lattice parameters on the spreading of the dislocation onto the interface and the transmission across the interface are studied in detail. The hybrid model shows that the dislocation dissociates into partials in both Cu and Ni, and the dislocation core is squeezed near the interface facilitating the spreading process, and leaving an interfacial ledge. The competition of dislocation spreading and transmission depends on the characteristics of the GSFS of the interface. The strength of the bimaterial can be greatly enhanced by the spreading of the glide dislocation, and also increased by the pre-existence of misfit dislocations. In contrast to other available PN models, dislocation core spreading in the two dissimilar materials and on their common interface must be simultaneously considered because of the significant effects on the transmission stress.     

The effect of chemical polishing on the interface structure and electrical property of Au/Cd0.9Zn0.1Te contact

The interface structures between Au electrode and Cd_0.9Zn_0.1Te wafer with different surface treatments are studied by means of transmission electron microscopy. Before the preparation of the Au film, atomic force microscopy and scanning electron microscopy are employed to investigate the surface morphology and elemental concentration before and after the chemical polishing process. It is found that an amorphous layer with the thickness of approximately 5 nm exists at the interface area for the only mechanical polished samples. As the chemical polishing process goes on, the interfaces become flatter and smoother. A thinner lattice mismatch layer instead of the amorphous layer after the chemical polishing process is found between Au and Cd_0.9Zn_0.1Te. The formation mechanism for the amorphous layer is considered to be the large lattice mismatch between Au and matrix. Furthermore, current–voltage (I–V) measurement is also carried out to investigate the relationship between the interface structure and electrical properties. The ohmic contact coefficient is calculated to increase from 0.4609 to 1.0904 after 4 min chemical polishing corresponding to the I–V test. It is indicated that the charges become easier to move across the interface, which has no amorphous layer, due to the weaker blocking effect to the charges for the thinner and ordered interface region.     

Stress relaxation in a perfect nanocrystal by coherent ejection of lattice layers

We show that a small crystal trapped within a potential well and in contact with its own fluid responds to large compressive stresses by a novel mechanism--the transfer of complete lattice layers across the solid-fluid interface. Further, when the solid is impacted by a momentum impulse set up in the fluid, a coherently ejected lattice layer carries away a definite quantity of energy and momentum, resulting in a sharp peak in the calculated phonon absorption spectrum. Apart from its relevance to studies of stability and failure of small sized solids, such coherent nanospallation may be used to make atomic wires or monolayer films.     

在(100)GaAs衬底上低温液相外延晶格匹配的In1-xGaxAs1-yPy层及其特性研究

介绍一种低温液相外延技术,可在650℃在GaAs衬底上生长晶格匹配和组份可重复的In1-xGaxAs1-yPy层。给出对外延层进行场发射扫描电镜观察、电子探针、X光双晶衍射、俄歇电子谱和光荧光测量得到的结果。结果表明外延层具有平坦的异质结界面和良好的晶体特性。同时研究了异质结界面的粗糙度和组份梯度变化区域的宽度和晶格失配率的关系。     

Highly luminescent nanocrystal quantum dots fabricated by lattice-type mismatched epitaxy

Lattice-type mismatched heteroepitaxy is demonstrated as a novel concept for the fabrication of almost ideal, highly luminescent nanocrystal quantum dots that are coherently embedded in a single-crystalline matrix. In this approach, the formation of quantum dots is induced by transformation of a metastable epitaxial 2D quantum well into an array of isolated nanocrystals with-highly symmetric shape. This process is driven by the lattice-type mismatch between the constituent materials and the resulting miscibility gap. The investigated PbTe/CdTe heterosystem has a model character because it combines two compounds with different cubic lattice types but almost identical lattice constants. The obtained epitaxial nanocrystals exhibit outstanding properties such as a well-defined symmetric shape, the absence of strain, intermixing and a wetting layer, which is in contrast to the conventional Stranski–Krastanow quantum dots. The small-rhomboedric-cubo-octahedron PbTe/CdTe nanocrystals on GaAs substrates display intense room temperature mid-infrared luminescence as is crucial for device applications. Ab initio density functional theory is used to clarify the interface structure, indicating that the covalent and ionic bonding character of CdTe and PbTe is maintained across the interface.     

Coupling into the slow light mode in slab-type photonic crystal waveguides

Coupling external light signals into a photonic crystal (PhC) waveguide becomes increasingly inefficient as the group velocity of the waveguiding mode slows down. We have systematically studied the efficiency of coupling in the slow light regime for samples with different truncations of the photonic lattice at the coupling interface between a strip waveguide and a PhC waveguide. An inverse power law dependence is found to best fit the experimental scaling of the coupling loss on the group index. Coupling efficiency is significantly improved up to group indices of 100 for a truncation of the lattice that favors the appearance of photonic surface states at the coupling interface in resonance with the slow light mode.     

HREM study of the YBCO/MgO interface on an atomic scale

The film-substrate interface of c oriented YBCO thin films grown by sputtering or laser ablation on (001) MgO substrate has been investigated with high-resolution electron microscopy. The first atomic plane of the YBCO lattice is a CuO chain layer. Two interface configurations occur: (1) the YBCO lattice and the MgO lattice continue up to the interface (this configuration is occasionally associated with some periodic strain in the MgO lattice; (2) the YBCO lattice and the MgO lattice are separated by an (almost) amorphous layer with a thickness of the order of two atomic layers. This amorphous layer is found to lead to the absence of strain. In some cases the surface roughness coincided with misoriented grains but most of the steps in the MgO substrate were accommodated by steps in the YBCO of one or more complete unit cells in height and some lattice bending in the YBCO film.     

Ultrafast strain engineering in complex oxide heterostructures

We report on ultrafast optical experiments in which femtosecond midinfrared radiation is used to excite the lattice of complex oxide heterostructures. By tuning the excitation energy to a vibrational mode of the substrate, a long-lived five-order-of-magnitude increase of the electrical conductivity of NdNiO(3) epitaxial thin films is observed as a structural distortion propagates across the interface. Vibrational excitation, extended here to a wide class of heterostructures and interfaces, may be conducive to new strategies for electronic phase control at THz repetition rates.     

Equilibrium and Non-Equilibrium Lattice Dynamics of Anharmonic Systems

In this review, motivated by the recent interest in high-temperature materials, we review our recent progress in theories of lattice dynamics in and out of equilibrium. To investigate thermodynamic properties of anharmonic crystals, the self-consistent phonon theory was developed, mainly in the 1960s, for rare gas atoms and quantum crystals. We have extended this theory to investigate the properties of the equilibrium state of a crystal, including its unit cell shape and size, atomic positions and lattice dynamical properties. Using the equation-of-motion method combined with the fluctuation–dissipation theorem and the Donsker–Furutsu–Novikov (DFN) theorem, this approach was also extended to investigate the non-equilibrium case where there is heat flow across a junction or an interface. The formalism is a classical one and therefore valid at high temperatures.     

层状材料中一个简单晶格模型的比热计算

本文采用Born势和简单立方结构计算了层状材料的晶格比热。发现当层伏材料层厚较小时(约在十几层以内),界面态对晶格比热有明显影响。但随层厚增大,比热下降,且基本与界面态及层厚无关。文中还比较了准周期超晶格与周期超晶格两者的晶格比热。 关键词：     

Fermi-Pasta-Ulam β 格点链系统能量载流子研究

Fermi-Pasta-Ulam (FPU) β格点链中能量输运的载流子是孤子还是声子一直存在较多的争议. 本文通过单脉冲方法, 明确了一个能量波包在该格点链系统中从声子波包转变成为孤子波包的条件, 即波包能量达到一定阈值. 基于纯四次势链的声子真空效应, 构造了由FPU-β链与纯四次势链构成的双段链系统. 通过对比研究双段链系统和单段FPU-β链中的热流, 发现低温下声子是FPU-β链中能量的主要载流子, 而随着温度的升高孤子逐步取代声子成为能量的主要载流子. 关键词： Fermi-Pasta-Ulam格点链 声子 孤子 热传导     

Interfaces in driven Ising models: shear enhances confinement

We use a phase-separated driven two-dimensional Ising lattice gas to study fluid interfaces exposed to shear flow parallel to the interface. The interface is stabilized by two parallel walls with opposing surface fields, and a driving field parallel to the walls is applied which (i) either acts locally at the walls or (ii) varies linearly with distance across the strip. Using computer simulations with Kawasaki dynamics, we find that the system reaches a steady state in which the magnetization profile is the same as that in equilibrium, but with a rescaled length implying a reduction of the interfacial width. An analogous effect was recently observed in sheared phase-separated colloidal dispersions. Pair correlation functions along the interface decay more rapidly with distance under drive than in equilibrium and for cases of weak drive, can be rescaled to the equilibrium result.     

Highly luminescent nanocrystal quantum dots fabricated by lattice-type mismatched epitaxy

Lattice-type mismatched heteroepitaxy is demonstrated as a novel concept for the fabrication of almost ideal, highly luminescent nanocrystal quantum dots that are coherently embedded in a single-crystalline matrix. In this approach, the formation of quantum dots is induced by transformation of a metastable epitaxial 2D quantum well into an array of isolated nanocrystals with-highly symmetric shape. This process is driven by the lattice-type mismatch between the constituent materials and the resulting miscibility gap. The investigated PbTe/CdTe heterosystem has a model character because it combines two compounds with different cubic lattice types but almost identical lattice constants. The obtained epitaxial nanocrystals exhibit outstanding properties such as a well-defined symmetric shape, the absence of strain, intermixing and a wetting layer, which is in contrast to the conventional Stranski–Krastanow quantum dots. The small-rhomboedric-cubo-octahedron PbTe/CdTe nanocrystals on GaAs substrates display intense room temperature mid-infrared luminescence as is crucial for device applications. Ab initio density functional theory is used to clarify the interface structure, indicating that the covalent and ionic bonding character of CdTe and PbTe is maintained across the interface.