A molecular dynamics study on melting point and specific heat of Ni<Subscript>3</Subscript>Al alloy

Using the Embedding Atom Method (EAM) for highly undercooled Ni₃Al alloy, the melting point and the specific heat were studied by a molecular dynamics simulation. The simulation of melting point was carried out by means of the sandwich method and the NVE ensemble method, and the results show a good agreement, whereas are larger than the experimental value of 1663 K. This difference is attributed to the influence of surface melting on experimental results, which causes the smaller measurements compared with the thermodynamic melting point. The simulated specific heat of Ni₃Al alloy weakly and linearly increases with the increase of undercooling in the temperature range from 800 K to 2000 K. Supported by the National Natural Science Foundation of China (Grant No. 50395101)     

Structure evolution and mechanical properties enhancement of Al/AlN multilayer

A set of Al/AlN multilayers with various modulation periods were prepared using DC magnetron sputtering method. Low angle X-ray diffraction (LAXRD) was used to analyze the layered structure of multilayers. The phase structure of the films was investigated with grazing angle X-ray diffraction (GAXRD). LAXRD results indicate that well-defined multilayer modulation structures are formed for the relatively larger modulation periods. However, the loss of mutilayered structure is detected in the multilayer with low modulation period. A very wide amorphous peak is observed in multilayer with modulation period of 4 nm. The multilayers show obvious crystallization at larger modulation periods, however, the diffraction peaks are much wider than the Al single layer because of the interruption of the continuous columnar grain growth by alternating deposition processes. Nanoindentation experiments were performed to study the mechanical properties as a function of multilayer modulation period. It is found that the hardness of the multilayers is greater than the hardness calculated from rule of mixtures. With the modulation periods adjusted, the multilayers are even harder than its hard component (AlN). A maximum hardness of 24.9 GPa, about 1.9 times larger than its hard component (AlN) and 3.7 times larger than the hardness calculated from the rule of mixtures, is found at the multilayer with modulation period of 16 nm. The wear test results show that the multilayers possess lower and stable friction coefficient, and superior wear properties.     

TEM investigation of the formation mechanism of deformation twins in Fe–Mn–Si–Al TWIP steels

The microstructure of a Fe–Mn–Si–Al twinning-induced plasticity (TWIP) steel exhibiting remarkable work hardening rate under uniaxial tensile deformation was investigated using transmission electron microscopy to uncover the mechanism(s) controlling the nucleation and growth of the mechanically induced twins. The results show that the stair-rod cross-slip deviation mechanism is necessary for the formation of the twins, while large extrinsic stacking faults homogenously distributed within the grains could act as preferential sources for the activation of the deviation process. The influence of such features on the thickness and strength of the twins and the resulting mechanical behaviour is discussed and compared to similar works recently performed on Fe–Mn–C TWIP steels.     

MIL⁃53(Al)催化甲基氯硅烷的歧化机理

利用B3LYP/6?311++G(3df,2pd)方法计算了MIL?53(Al)的3个位点催化甲基氯硅烷以制备二甲基二氯硅烷的活性差异,并对反应通道、能量、过渡态虚振模式、内禀反应坐标(IRC)、关键原子间距的变化等进行了分析和讨论,得出了一致的结论:1~3号活性位催化的主反应速控步的活化能分别为157.15、155.31和123.44 kJ·mol-1;副反应速控步的活化能分别为206.48、214.87和166.07 kJ·mol-1。MIL?53(Al)能顺利催化歧化反应的原因在于其催化中心Al—O—H上的Br?nsted酸H,活性的差异来源于其配位环境的不同。     

Ytterbium triflate hydrate catalyzed Michael addition and cyclocondensation of α,β-unsaturated ketones with active methylene compounds

Catalyzed by ytterbium（III） triflate hydrate [Yb（OTf）3.xH20], the Michael addition and cyclocondensation of α,β-unsaturated ketones with active methylene compounds to afford the 1,4-adducts and benzo[b]pyran derivatives, respectively were studied.     

BIOLUMINESCENCE TOMOGRAPHY： BIOMEDICAL BACKGROUND,MATHEMATICAL THEORY,AND NUMERICAL APPROXIMATION

Over the last couple of years molecular imaging has been rapidly developed to study physiological and pathological processes in vivo at the cellular and molecular levels. Among molecular imaging modalities, optical imaging stands out for its unique advantages, especially performance and cost-effectiveness. Bioluminescence tomography （BLT） is an emerging optical imaging mode with promising biomedical advantages. In this survey paper, we explain the biomedical significance of BLT, summarize theoretical results on the analysis and numerical solution of a diffusion based BLT model, and comment on a few extensions for the study of BLT.     

Periodic Wave Solutions for （2＋1）-Dimensional Boussinesq Equation and （3＋ 1）-Dimensional Kadomtsev-Petviashvili Equation

For describing various complex nonlinear phenomena in the realistic world, the higher-dimensional nonlinear evolution equations appear more attractive in many fields of physical and engineering sciences. In this paper, by virtue of the Hirota bilinear method and Riemann theta functions, the periodic wave solutions for the （2＋1）-dimensional Boussinesq equation and （3＋1）-dimensional Kadomtsev Petviashvili （KP） equation are obtained. Furthermore, it is shown that the known soliton solutions for the two equations can be reduced from the periodic wave solutions.     

[Ni（H2O）（tptz）（C2O4）]·4H2O的合成、结构与表征

在CH3OH／H2O混合溶剂中，经2，4，6-三（2-吡啶基）-1，3，5-三嗪（tptz）、草酸和新制Ni（OH）2／NiCO3反应合成得到配合物[Ni（H2O）（tptz）（C2O4）]·4H2O．单晶X-射线衍射分析表明：它与已报道的[M（H2O）（tptz）（C2O4）]·4H2O（M=Co（2）、Cu（3）、Zn（4））配合物同晶形，属三斜晶系，P1空间群，晶胞参数a=7．760（2）A，b=12．116（2）A，c=13．031（3）A，α=78．76（4）°，β=83．84（3）°，γ=78．69（3）°，V=1175．3（5）A^3，Z=2，Dc=1．543，F（000）=562，R1=0．0472，wR2=0．1350，GOF=1．088．在配合物的结构基础上与同晶形结构进行比较分析，并研究了它们的IR及TG／DTA测试表征．     

Weighted endpoint estimates for commutators of Marcinkiewicz integrals

Let μΩ^mb be the commutator generalized by μΩ, the n-dimensional Marcinkiewicz integral, and b ∈ BMO（R^n）. The author establishes the weighted weak LlogL-type estimates for μΩ^mb when Ω satisfies a kind of Dini conditions, which improves the known result essentially.