Analytical evaluation of steady-state solute distribution in through- diffusion and membrane behavior test under non-perfectly flushing boundary conditions

The through-diffusion and membrane behavior testing procedure using a closed-system apparatus has been widely used for concurrent measurement of diffusion and membrane efficiency coefficients of low-permeability clay-based barrier materials.However,the common assumption of perfectly flushing conditions at the specimen boundaries could induce errors in analyses of the diffusion coefficients and membrane efficiencies.In this study,an innovative pseudo three-dimensional(3D)analytical method was proposed to evaluate solute distribution along the boundary surfaces of the soil-porous disks system,considering the non-perfectly flushing conditions.The results were consistent with numerical models under two scenarios considering different inflow/outflow positions.The proposed model has been demonstrated to be an accurate and reliable method to estimate solute distributions along the bound-aries.The calculated membrane efficiency coefficient and diffusion coefficient based on the proposed analytical method are more accurate,resulting in up to 50%less relative error than the traditional approach that adopts the arithmetic mean value of the influent and effluent concentrations.The retar-dation factor of the clay specimen also can be calculated with a revised cumulative mass approach.Finally,the simulated transient solute transport matched with experimental data from a multi-stage through-diffusion and membrane behavior test,validating the accuracy of the proposed method.

Effective Diffusion Energy Barriers with the Boltzmann Distribution Assumption

We derived revised effective diffusion energy barriers following the Boltzmann distribution assumption for impurity atoms in a bulk material under the impact of various kinds of point defects to reveal the insights of migration mechanisms. The effective diffusion energy barriers of copper impurities in bulk zirconium were calculated through the first principle method under the presented hypothesis. Our results(?E_(||) =1.27 eV, ?E_⊥=1.31 eV) agreed well with the experimental results(?E_(||) =1.54 eV, ?E_⊥=1.60 eV), which validated bulk diffusion as the major mechanism for copper diffusion in zirconium. The effective diffusion energy barriers could be used for estimating whether the defects will accelerate the diffusion or slow them down by acting as traps of the impurity atoms. On the other hand, the first principle results of the impurity diffusion via defects could be further used as inputs of larger scale computational simulations, such as MC(Monte Carlo) or Phase Field calculations.

Formation and Growth Kinetics of Intermediate Phases in Ni-Al Diffusion Couples

Formation and growth of the intermediate phases in the Ni-Al diffusion couples prepared by pouring technique were investigated. Electron probe microanalysis, scanning electron microscopy and X-ray diffraction were used to characterize the product phases in the joints. The results show that two intermediate phases form in the sequence of NiAl3 and Ni2Al3 during solidification. After annealed, Ni2Al3 and NiAl3 still exist in the joints of the couples. The reasons for the formation of Ni2Al3 and NiAl3, as well as the absence of NiAl, Ni5Al3 and Ni3Al were discussed, respectively. The growth kinetics of both product phase layers indicates that their growth obeys the parabolic rate law. The activation energies and frequency factors for NiAl3 and Ni2Al3 phases were also calculated according to the Arrhenius equation.

The Effect of Diffusion Barrier and Bombardment on Adhesive Strength of CuCr Alloy Films

A novel co-sputtering method that combined magnetron sputtering (MS) with ion beam sputtering (IBS) was used to fabricate CuCr alloy films without breaking vacuum after depositing diffusion barrier with IBS. Different bombardment energies were used to improve the comprehensive properties of Cu alloy film. The results indicated that the effects of diffusion barriers and bombardment energy on adhesive strength could be evaluated by a rolling contact fatigue adhesion test. Diffusion barrier can enhance the adhesive strength, and the adhesion of CuCr/CrN was higher than that of CuCr/TiN. When bombarding energy was higher, the adhesive strength of CuCr/TiN films was higher due to the broader transition zone.

Feasibility of compacted attapulgite/diatomite amended clayey soils as gas barrier materials

Compacted clay liners are extensively used as barriers to control the upward diffusion of vapors of volatile or semi-volatile organic contaminants released from unsaturated contaminated soils at industrycontaminated sites.This study aimed to investigate the gas diffusion barrier performance of compacted clayey soils amended with three agents including attapulgite and diatomite individually,and attapulgite/diatomite mixture.The properties including water retention,volumetric shrinkage,gas diffusion,and unconfined compressive strength were evaluated through a series of laboratory tests of amended compacted clayey soils.The results demonstrate that the decrease in volume proportions of interaggregate pores leads to an increase in unconfined compressive strength(qu).Both hydrophilic groups and microstructures of attapulgite and diatomite result in an increase in water retention percent(Wt)of compacted clayey soil specimens after amendment regardless of the type of agent or initial water content(w0).Furthermore,the ratio of the gas diffusion coefficient(De)to the gas diffusion coefficient in the air(Da)was significantly reduced owing to a decrease in volume proportions of inter-aggregate pores,hydrophilic group,and microstructures of attapulgite and diatomite.Scanning electron microscope analyses revealed that rod-shaped attapulgite filled the inter-aggregate pores formed by clay particles,whereas the disc-shaped diatomite particles,characterized by micropores,failed to obstruct the interaggregate pores due to their larger particle size.Mercury intrusion porosimetry(MIP)analyses showed a reduction in pore volume in the inter-aggregate pores,leading to a reduction in the total pore volume for both the attapulgite and attapulgite/diatomite mixture amended clays,which is in accordance with the scanning electron microscope(SEM)results.The findings are pertinent to the practical application of compacted clay liners as gas barriers against the upward migration of volatile or semi-volatile organic contaminants at contaminated sites.

Preparation and properties of SiCN diffusion barrier layer for Cu interconnect in ULSI

SiCN thin films and Cu/SiCN/Si structures were fabricated by magnetron sputtering. And some samples underwent the rapid thermal annealing(RTA) processing. The thin-film surface morphology, crystal structure and electronic properties were characterized by atomic force microscopy(AFM), X-ray diffractometry(XRD), Fourier transform infrared transmission(FTIR) and four-point probe(FPP) analyses. The results reveal the formation of complex networks among the three elements, Si, C and N, and the existence of different chemical bonds in the SiCN films, such as Si—C, Si—N, C—N and C=N. The as-deposited SiCN thin films are amorphous in the Cu/SiCN/Si structures and have good thermal stability, and the SiCN thin films are still able to prevent the diffusion reaction between Cu and Si interface after RTA processing at 600 ℃ for 5 min.

EFFECT OF METAL-OXIDE DIFFUSION BARRIER ON INTERDIFFUSION OF ELEMENTS BETWEEN COATING AND SUBSTRATE

The effect of LPPS Ni_3Al-Y_2O_3 diffusion barrier layer on interdiffusion of elements between coating and substrate has been investigated.It was found that the retardation of interdiffusion is related to the amount of oxide in the diffusion barrier layer.The retardation is not remark- able when the content of Y_2O_3 is 8 wt-%,whereas the diffusion of Al,Co or Cr has all been notably retarded when the content of Y_2O_3 reaches 30 wt-%.The retardation effect of diffu- sion barrier is different for different elements such as Al,Co or Cr.

Beryllium carbide as diffusion barrier against Cu:First-principles study

Beryllium carbide is used in inertial confinement fusion(ICF)capsule ablation material due to its low atomic number,low opacity,and high melting point properties.We used the method of climbing image nudged elastic band(CINEB)to calculate the diffusion barrier of copper atom in the crystal of beryllium and beryllium carbide.The diffusion barrier of copper atom in crystal beryllium is only 0.79 eV,and the barrier in beryllium carbide is larger than 2.85 eV.The three structures of beryllium carbide:anti-fluorite Be2C,Be2C-Ⅰ,and Be2C-Ⅲhave a good blocking effect to the diffusion of copper atom.Among them,the Be2C-Ⅲstructure has the highest diffusion barrier of 6.09 eV.Our research can provide useful help for studying Cu diffusion barrier materials.

Hyper-exponential jump-diffusion model under the barrier dividend strategy

In this paper, we consider a hyper-exponential jump-diffusion model with a constant dividend barrier. Explicit solutions for the Laplace transform of the ruin time, and the Gerber- Shiu function are obtained via martingale stopping.

Numerical Methods for Discrete Double Barrier Option Pricing Based on Merton Jump Diffusion Model

As a kind of weak-path dependent options, barrier options are an important kind of exotic options. Because the pricing formula for pricing barrier options with discrete observations cannot avoid computing a high dimensional integral, numerical calculation is time-consuming. In the current studies, some scholars just obtained theoretical derivation, or gave some simulation calculations. Others impose underlying assets on some strong assumptions, for example, a lot of calculations are based on the Black-Scholes model. This thesis considers Merton jump diffusion model as the basic model to derive the pricing formula of discrete double barrier option;numerical calculation method is used to approximate the continuous convolution by calculating discrete convolution. Then we compare the results of theoretical calculation with simulation results by Monte Carlo method, to verify their efficiency and accuracy. By comparing the results of degeneration constant parameter model with the results of previous models we verified the calculation method is correct indirectly. Compared with the Monte Carlo simulation method, the numerical results are stable. Even if we assume the simulation results are accurate, the time consumed by the numerical method to achieve the same accuracy is much less than the Monte Carlo simulation method.

Diffusion barrier performance of nanoscale TaN_x thin-film

TaNx nanoscale thin-films and Cu/TaNx multilayer structures were deposited on P-type Si(100) substrates by DC reactive magnetron sputtering. The characteristics of TaNx films and thermal stabilities of Cu/TaNx/Si systems annealed at various temperatures were studied by four-point probe(FPP) sheet resistance measurement, atomic force microscopy(AFM), scanning electron microscope-energy dispersive spectrum (SEM-EDS), Alpha-Step IQ Profilers and X-ray diffraction(XRD), respectively. The results show that the surfaces of deposited TaNx thin-films are smooth. With the increasing of N2 partial pressure, the deposition rate and root-mean-square(RMS) decrease, while the content of N and sheet resistance of the TaNx thin-films increase, and the diffusion barrier properties of TaNx thin-films is improved. TaN1.09 can prevent interdiffusion between Cu and Si effectively after annealing up to 650 ℃ for 60 s. The failure of TaNx is mainly attributed to the formation of Cu3Si on TaN/Si interface, which results from Cu diffusion along the grain boundaries of polycrystalline TaN.

The modulation of Schottky barrier height of NiSi/n-Si Schottky diodes by silicide as diffusion source technique

This paper reports that the Schottky barrier height modulation of NiSi/n-Si is experimentally investigated by adopting a novel silicide-as-diffusion-source technique, which avoids the damage to the NiSi/Si interface induced from the conventional dopant segregation method. In addition, the impact of post-BF2 implantation after silicidation on the surface morphology of Ni silicides is also illustrated. The thermal stability of Ni silicides can be improved by silicide- as-diffusion-source technique. Besides, the electron Schottky barrier height is successfully modulated by 0.11 eV at a boron dose of 1015 cm-2 in comparison with the non-implanted samples. The change of barrier height is not attributed to the phase change of silicide films but due to the boron pile-up at the interface of NiSi and Si substrate which causes the upward bending of conducting band. The results demonstrate the feasibility of novel silicide-as-diffusion-source technique for the fabrication of Schottky source/drain Si MOS devices.

Effect of Annealing Ambience on the Chemical Stability of Zr-Si-N Diffusion Barrier

Zr-Si-N films were deposited by RF magnetron sputtering (MS) technique. A Cu film on the top of Zr-Si-N films was prepared by DC pulsed magnetron sputtering. The Cu/Zr-Si-N systems were annealed in vacuum and N2/H2 gas mixture at 800°C, respectively. The structure of the films were characterized by X-ray diffraction (XRD), Auger electron spectroscopy (AES) and four-point probe method. The sheet resistances of the Cu/Zr-Si-N/Si contact systems annealed in N2/H2 gas mixture were lower than those of the specimens annealed in vacuum at 800°C. The residual oxygen contamination from vacuum annealing ambience influences the sheet resistances of the Cu/Zr-Si-N/Si contact systems due to residual oxygen contamination and/or voids in Cu films. Though thermal stabilities of the Cu/Zr-Si-N/Si systems were maintained up to 800°C when annealed in vacuum and N2/H2 gas mixture, the changes of thermal stability of specimens were noticeable. The vacuum can accelerate the oxidation and decomposition of Zr-Si-N barrier. On the contrary, N2/H2 gas mixture prevent from the Zr-Si-N barrier oxidation and decomposition.

Interface Reaction of SiO_2/Ta and Its Influence on Cu Diffusion

Ta/NiFe film is deposited on Si substrate precoated with SiO_2 by magnetron sputtering.SiO_2/Ta interface and Ta_5Si_3 standard sample are investigated by using X-ray photoelectron spectroscopy (XPS) and peak decomposition technique.The results show that there is a thermodynamically favorable reaction at the SiO_2/Ta interface:37Ta+15SiO_2=5Ta_5Si_3+6Ta_2O_5.The more stable products Ta_5Si_3 and Ta_2O_5 may be beneficial to stop the diffusion of Cu into SiO_2.

Influence of Annealing on the Grain Growth and Thermal Diffusivity of Nanostructured YSZ Thermal Barrier Coating

The nanostructured zirconia coatings were deposited by atmospherically plasma spraying. Scanning electron microscopy （SEM）, transmission electron microscopy （TEM） and X-ray diffraction were used to investigate the microstructure of the zirconia coatings. Thermal diffusivity values at normal temperatures have been evaluated by laser flash technique. Effect of annealing on the microstructure evolution of the zirconia coating has been performed. The grains and thermal diffusivity are increased with increasing annealing time and temperature. The grain growth is according to the GRIGC （the grain rotation induced grain coalescence） mechanism. The increase in thermal diffusivity is attributed to the grain growth and the decrease in porosity of nanostructured zirconia coatings.

THE INFLUENCE OF Mo DIFFUSION ON THE THERMAL BEHAVIOR OF TBCs ON Ni_3Al BASED ALLOY IC-6

Conventional two-layered structure thermal barrier coatings (TBCs) were prepared onto γ'-Ni3Al based alloy IC-6 by electron beam physical vapor deposition (EB-PVD). Isothermal oxidation and thermal cycling tests were carried out to investigate the effect of Mo content at the interface between bond coat and ceramic top coat caused by diffusion. It has been found that the alloy coated with TBCs presented the lowest oxidation weight gain value for the reason that the ceramic top coat in TBC system can effectively stop Mo oxides evaporating. The life time of TBCs has close relation with Mo content at the interface between the bond coat and top coat. Spaliation of ceramic top coat occurred during thermal cyclic testing when Mo atoms accumulated at the interface up to certain amount to decline the combination between the bond coat and top coat.

The apparent diffusion coefficient does not reflect cytotoxic edema on the uninjured side after traumatic brain injury

After traumatic brain injury, vasogenic and cytotoxic edema appear sequentially on the involved side. Neuroimaging investigations of edema on the injured side have employed apparent diffusion coefficient measurements in diffusion tensor imaging. We investigated the changes occurring on the injured and uninjured sides using diffusion tensor imaging/apparent diffusion coefficient and histological samples in rats. We found that, on the injured side, that vasogenic edema appeared at 1 hour and intracellular edema appeared at 3 hours. Mixed edema was observed at 6 hours, worsening until 12–24 hours post-injury. Simultaneously, microglial cells proliferated at the trauma site. Apparent diffusion coefficient values increased at 1 hour, decreased at 6 hours, and increased at 12 hours. The uninjured side showed no significant pathological change at 1 hour after injury. Cytotoxic edema appeared at 3 hours, and vasogenic edema was visible at 6 hours. Cytotoxic edema persisted, but vasogenic edema tended to decrease after 12–24 hours. Despite this complex edema pattern on the uninjured side with associated pathologic changes, no significant change in apparent diffusion coefficient values was detected over the first 24 hours. Apparent diffusion coefficient values accurately detected the changes on the injured side, but did not detect the changes on the uninjured side, giving a false-negative result.

Diffusion mechanisms in the Fe_3Si alloys

In this paper, the possible reasons for the high thermal vacancy concentration and the low migration barriers for the Fe atom diffusion in the stoichiometric D0 3 structure Fe 3Si have been discussed. The high thermal vacancy concentration was attributed to the compression of Fe-Fe atomic pairs and the tension of Fe-Si atomic pairs in Fe 75 Si 25 . The deformations (compression or tension) of the atompairs increase the interatomic potentials and thus decrease the enthalpies of vacancy formation. The low migration barriers for the Fe atom diffusion in Fe 75 Si 25 were related to the symmetric property of the triangular barriers. Additionally, it was considered that the Si atoms in Fe 3Si could probably migrate via nearest neighbour jumps without disturbing the long range order of atomic arrangements, provided that during the diffusion process the residence time on the antistructure sites is very short.

Energetics and diffusion of point defects in Au/Ag metals:A molecular dynamics study

To reveal the potential aging mechanism for self-irradiation in Pu-Ga alloy,we choose Au-Ag alloy as its substitutional material in terms of its mass density and lattice structure.As a first step for understanding the microscopic behavior of point defects in Au-Ag alloy,we perform a molecular dynamics(MD)simulation on energetics and diffusion of point defects in Au and Ag metal.Our results indicate that the octahedral self-interstitial atom(SIA)is more stable than the tetrahedral SIA.The stability sequence of point defects for He atom in Au/Ag is:substitutional site>octahedral interstitial site>tetrahedral interstitial site.The He-V cluster(Hen Vm,V denotes vacancy)is the most stable at n=m.For the mono-vacancy diffusion,the MD calculation shows that the first nearest neighbour(1 NN)site is the most favorable site on the basis of the nudged elastic band(NEB)calculation,which is in agreement with previous experimental data.There are two peaks for the second nearest neighbour(2 NN)and the third nearest neighbour(3 NN)diffusion curve in octahedral interstitial site for He atom,indicating that the 2 NN and 3 NN diffusion for octahedral SIA would undergo an intermediate defect structure similar to the 1 NN site.The 3 NN diffusion for the tetrahedral SIA and He atom would undergo an intermediate site in analogy to its initial structure.For diffusion of point defects,the vacancy,SIA,He atom and He-V cluster may have an analogous effect on the diffusion velocity in Ag.

Effect of Anti-Diffusion Oxide Layer on Enhanced Thermal Stability of Magnetic Tunnel Junctions

Magnetic tunnel junctions （MTJs） with one proper oxidized FeOx layer placed between the Al oxide barrier and the top CoFe pinned layer show large tunnelling-magnetoresistance （TMR） signals as high as 39% after anneal at 380℃. The increased TMR signal may originate from the as-deposited Fe/FeOx （non-magnetic） layers changing to Fe＋magnetic FeOy layer （some Fe3O4 and mostly other kind of magnetic Fe oxide） after high temperature anneal. The maximum TMR value （TMR ） and the corresponding temperature Ts where the TMRmax occurs upon annealing are closely associated with the oxidation time of the AlOx and FeOx layers, too long oxidation for the Fe layers is detrimental for the TMR value. In addition to the enhanced AlOx barrier quality upon anneal, the improved thermal stability is also attributed to the Mn diffusion retardation by the presence of the FeOx layer which acts as an antidiffusion layer. For MTJs without the interposed FeOx layer, the TMR signal reduction at 300℃ originates from the Mnlr/CoFe partially decoupling and CoFe/AlOx interface polarization loss due to the significant Mn diffusion.