Effect of Intercalated LiF on Interface Contact Characteristics of MoS2 Field Effect Transistor: A First-Principles Study

Based on the first-principles calculation, the effect of intercalated LiF on the contact characteristics of the interface between Au electrode and MoS₂ layer is studied. It is found that adding LiF film can change the contact type between metal electrode Au and MoS₂ layer from Schottky contact to ohmic contact, which is accompanied by interfacial charge transfer from LiF layer to MoS₂ layer and the downward movement of d (d_xy and d_z2) orbital of Mo atom and p (p_x and p_y) orbital of S atom to Fermi level. And the interlayer spacing between LiF layer and Au electrode has a great impact on the interface contact characteristics. The electric field effect and stress effect of interface contact of Au, LiF and MoS₂ (Au/LiF/MoS₂)is more obvious than that of interface contact of Au and MoS₂ (Au/MoS₂). Au/LiF/MoS₂ shows ohmic contact with the interlayer spacing between Au layer and LiF layer less than 3.05 Å and with the electric field less than 0.15 VÅ⁻¹, respectively, while Au/MoS₂ still shows N-type Schottky contact. These findings are helpful to control the contact resistance and have guiding significance for high performance MoS₂ field effect transistor and other electronic components.     

Absorbing Interface Conditions for the Simulation of Wave Propagation on Non-Uniform Meshes

We proposed absorbing interface conditions for the simulation of linear wave propagation on non-uniform meshes. Based on the superposition principle of second-order linear wave equations, we decompose the interface condition problem into two subproblems around the interface: for the first one the conventional artificial absorbing boundary conditions is applied, while for the second one, the local analytic solutions can be derived. The proposed interface conditions permit a two-way transmission of low-frequency waves across mesh interfaces which can be supported by both coarse and fine meshes, and perform a one-way absorption of high-frequency waves which can only be supported by fine meshes when they travel from fine mesh regions to coarse ones. Numerical examples are presented to illustrate the efficiency of the proposed absorbing interface conditions.     

镍基合金掺杂W、Mo原子在γ/γ＇相界面扩散机理研究

运用基于密度泛函理论的第一性原理,研究掺杂W、Mo在镍基高温合金的沉淀强化γ′相分配差异的因素.通过VASP软件,建立γ′-Ni₃(Al_3/8Ti_5/8)相的体系模型,选取非等效位置的不同阵点,计算W、Mo原子在不同位置的替代形成能,分析W、Mo在γ′相的占位倾向;计算掺杂W、Mo原子前后,界面的吸附能,研究掺杂W、Mo对相界的影响;计算W、Mo原子从γ向γ′相扩散,获得W、Mo扩散的路径与势垒.结果表明,W、Mo的掺杂优先替代γ′-Ni₃(Al_3/8Ti_5/8)相5号Al原子,并提高相界的稳定性;分配的差异是W相比于Mo替代γ′相位置的Al原子更易形成空位,而γ相中的Ni原子较难形成空位,且逆扩散所需能量更多导致的.     

The evolution of cavitation in narrow soft-solid wedge geometry mimicking periodontal and peri-implant pockets

In periodontology and implantology, laser-induced cavitation has not yet been used to treat biofilm-related problems. In this study we have checked how soft tissue affects the evolution of cavitation in a wedge model representing periodontal and peri-implant pocket geometry. One side of the wedge model was composed of PDMS mimicking soft periodontal or peri-implant biological tissue, the other side was composed of glass mimicking hard tooth root or implant surface, which allowed observations of the cavitation dynamics with an ultrafast camera. Different laser pulse modalities, PDMS stiffness, and irrigants were tested for their effect on the evolution of cavitation in the narrow wedge geometry. The PDMS stiffness varied in a range that corresponds to severely inflamed, moderately inflamed, or healthy gingival tissue as determined by a panel of dentists. The results imply that deformation of the soft boundary has a major effect on the Er:YAG laser-induced cavitation. The softer the boundary, the less effective the cavitation. We show that in a stiffer gingival tissues model, photoacoustic energy can be guided and focused at the tip of the wedge model, where it enables generation of secondary cavitation and more effective microstreaming. The secondary cavitation was absent in severely inflamed gingival model tissue, but could be induced with a dual-pulse AutoSWEEPS laser modality. This should in principle increase cleaning efficiency in the narrow geometries such as those found in the periodontal and peri-implant pockets and may lead to more predictable treatment outcomes.     

A Happy Get-Together – Probing Electrochemical Interfaces by Non-Linear Vibrational Spectroscopy

Electrochemical interfaces are key structures in energy storage and catalysis. Hence, a molecular understanding of the active sites at these interfaces, their solvation, the structure of adsorbates, and the formation of solid-electrolyte interfaces are crucial for an in-depth mechanistic understanding of their function. Vibrational sum-frequency generation (VSFG) spectroscopy has emerged as an operando spectroscopic technique to monitor complex electrochemical interfaces due to its intrinsic interface sensitivity and chemical specificity. Thus, this review discusses the happy get-together between VSFG spectroscopy and electrochemical interfaces. Methodological approaches for answering core issues associated with the behavior of adsorbates on electrodes, the structure of solvent adlayers, the transient formation of reaction intermediates, and the emergence of solid electrolyte interphase in battery research are assessed to provide a critical inventory of highly promising avenues to bring optical spectroscopy to use in modern material research in energy conversion and storage.     

欧拉流体力学数值方法中的界面计算

本文所提算法适用于二维和三维多介质流体力学两步欧拉数值方法中输运计算的混合网格(包括自由面网格)界面处理。在一个混合网格中，界面被近似地看作直线(二维)或平面(三维)。整个方法分为三步：(1)第一步，用混合网格周围的八个网格的介质面积份额(二维)或二十六个网格的介质体积份额(三维)确定界面的法线方向；第二步，用混合网格的本身的介质面积份额(二维)或体积份额(三维)确定界面的方程(位置)；第三步，用此直线方程求出通过网格边界的流以及下一时刻网格的面积份额(二维)或体积份额(三维)。最后给出了用此方法所做的一些数值计算及与SLIC算法的比较。     

双材料界面应力分析的局部杂交法

本文用云纹干涉法测取双材料高梁受集中载荷时沿ｘ，ｙ轴的位移场ｕ，ｖ．以其作为界面局部微区的边界条件，用有限元计算此微区内界面上的应力分量．与光弹性及全梁有限元法比较，发现局部杂交法的精度最高．     

锐缘硬质轮在金属表面的滚动与滑动

在工程应用的很多摩擦对偶中，往往有一方是锐形的，因此，研究锐形滑块的滚动与滑动具有重要的实用意义。以锐缘硬质轮在挤压铝和软钢两种平面试样表面的滚动和滑动为研究对象，考察了两种摩擦过程中材料的受力状况和变形状况，结果表明，要在同种金属试样表面造成相同宽度的槽痕，滚动法所需要的垂直负荷比滑动法所需要的大，然而滚动法所需要的切向牵引力却比滑动法所需要的小．对两种摩擦过程中界面上的应力与材料的强度性能之关系的分析讨论指出，滚动试验中接触界面上的正应力相应于变形材料的屈服应力，因而滚动试验可以作为材料硬度的一种测量方法；滑动试验中接触界面上的剪应力相应于变形材料的流动剪应力；但滚动试验中界面剪应力与材料的流动剪应力之间，以及滑动试验中界面正应力与材料的屈服应力之间却都没有直线关系．     

Diffuse mode bifurcation of soil causing convection-like shear investigated by group-theoretic image analysis

Diffuse mode bifurcation of soil under plane-strain compression test is shown, by means of an image analysis based on group-theoretic bifurcation theory, to trigger convection-like shear and to precede shear band formation. First digital photos of Toyoura sand specimens are processed by PIV (particle image velocimetry) to gather digitized images of deformation. Next bifurcation from a uniform state is detected by expanding these images into the double Fourier series and finding a predominant harmonic diffuse bifurcation mode based on that theory. This harmonic bifurcation mode, which is the mixture of a few harmonic functions, expresses complex convection-like shear. Last bifurcation from a non-uniform state is detected by decomposing each image into a few images with different symmetries to extract non-harmonic diffuse bifurcation modes. Diffuse modes of bifurcation, which hitherto were hidden behind predominant uniform compressive deformation, have thus been made transparent by virtue of the group-theoretic image analysis proposed. A possible course of deformation suggested herein is the evolution of diffuse mode bifurcation with a convection-like bifurcation mode breaking uniformity and symmetry, followed by the formation of shear bands through localization.     

双材料应力分析中的镜像点方法

提出一种分析各类双材料中任一点受集中力作用问题的方法.通过将结合界面或其自由表面看作镜面,将应力函数或位移函数设定成固定于受载点及其镜像点上的局部坐标系下的形式,利用界面连续条件和Dirichlet的单值性原理,所有应力函数或位移函数就可由无限体中集中力的解或半无限体表面集中力的解的应力函数求得.这种方法不仅可适用于单一界面的情况,也可使用于多个界面并存的情况,并且也可适用于具有自由表面的结合材料.这一方法可应用于各类结合材料、涂层薄膜材料、板材等.