Regulated adsorption-diffusion and enhanced charge transfer in expanded graphite cohered with N,B bridge-doping carbon patches to boost K-ion storage

The great challenges are remained in constructing graphite-based anode with well built-in structures to accelerate kinetics and enhance stability in the advanced K-ion batteries(KIBs).Here,we firstly report the design of expanded graphite cohered by N,B bridge-doping carbon patches(NBEG)for efficient K-ion adsorption/diffusion and long-term durability.It is the B co-doping that plays a crucial role in maximizing doping-site utilization of N atoms,balancing the adsorption-diffusion kinetics,and promoting the charge transfer between NBEG and K ions.Especially,the robust lamellar structure,suitable interlayer distance,and rich active sites of the designed NBEG favor the rapid ion/electron transfer pathways and high K-ion storage capacity.Consequently,even at a low N,B doping concentration(4.36 at%,2.07 at%),NBEG anode shows prominent electrochemical performance for KIBs,surpassing most of the advanced carbon-based anodes.Kinetic studies,density functional theory simulations,and in-situ Raman spectroscopy are further performed to reveal the K-ion storage mechanism and confirm the critical actions of co-doping B.This work offers the new methods for graphite-electrode design and the deeper insights into their energy storage mechanisms in KIBs.

Diffusion Mechanism of Energy Flow in Multi-heat-source Synthesis of SiC

Through the experiments and the numerical simulation of temperature field in multi-heatsource synthesis Si C furnace, in order to research the feature point in multi-heat-source synthesis furnace, the variation law of heat fl ux was studied and the multi-directional energy fl ow diffusion mechanism was revealed. The results show that, due to the shielding action between the heat-source and the superposition effect of thermal fields, the insulating effect is best in multi-heat-source synthesis furnace. The heat emission effect is good outside the common area between heat-sources, but the heat storage is poor. Compared with the synthesis furnace that heat source is parallelly arranged, the furnace of stereoscopic arrangement has a more obvious heat stacking effect and better heat preservation effect, but the air permeability of heat source connecting regions is worse. In the case with the same ingredients, the resistance to thermal diffusion and mass diffusion is higher in heat source connecting regions.

Anomalous energy diffusion and heat conduction in one-dimensional system

We propose a new concept, the centre of energy, to study energy diffusion and heat conduction in a one-dimensional hard-point model. For the diatom model, we find an anomalous energy diffusion as （x2） - tβ with β = 1.33, which is independent of initial condition and mass rate. The present model can be viewed as the model composed by independent quasi-particles, the centre of energy. In this way, heat current can be calculated. Based on the theory of dynamic billiard, the divergent exponent of heat conductivity is estimated to be α = 0.33, which is confirmed by a simple numerical calculation.

First principles calculations of alloying element diffusion coefficients in Ni using the five-frequency model

The diffusion coefficients of several alloying elements（Al,Mo,Co,Ta,Ru,W,Cr,Re） in Ni are directly calculated using the five-frequency model and the first principles density functional theory.The correlation factors provided by the five-frequency model are explicitly calculated.The calculated diffusion coefficients show their excellent agreement with the available experimental data.Both the diffusion pre-factor（D 0） and the activation energy（Q） of impurity diffusion are obtained.The diffusion coefficients above 700 K are sorted in the following order：DAl〉DCr〉DCo〉DTa〉DMo〉DRu〉DW〉D Re.It is found that there is a positive correlation between the atomic radius of the solute and the jump energy of Ni that results in the rotation of the solute-vacancy pair（E 1）.The value of E 2-E 1（E 2 is the solute diffusion energy） and the correlation factor each also show a positive correlation.The larger atoms in the same series have lower diffusion activation energies and faster diffusion coefficients.

Uncover the Aesthetic Simplicity Associated with Mass Transfer in Energy Materials

Aesthetics,referred frequently to as a philosophical term,has played a starring role in forming and evolving a number of aspects of human society,including arts,politics,economics,ethics,etc.Indeed,exploring and investigating the aesthetic phenomena in the scientific field have aroused insightful research findings,which in turn has stimulated research interests in such a science-aesthetics field.In particular,better-evaluated aesthetic aspects of the materials field are expected to be uncovered upon the exceedingly-exposed fundamental breakthroughs in researching the basic structure and functionality of materials.In this report,we glimpse into the aesthetic simplicity of energy materials and comprehend specifically the mass transfer functionalities of key categories of energy materials through an intuitive and bottom-up approach.Our effort aspires to shed new lights on the functionality understanding and manipulation of functional materials in general.

In Situ Reaction Fabrication of a Mixed-Ion/Electron-Conducting Skeleton Toward Stable Lithium Metal Anodes

Lithium metal batteries are emerging as a strong candidate in the future energy storage market due to its extremely high energy density.However,the uncontrollable lithium dendrites and volume change of lithium metal anodes severely hinder its application.In this work,the porous Cu skeleton modified with Cu_(6)Sn_(5)layer is prepared via dealloying brass foil following a facile electroless process.The porous Cu skeleton with large specific surface area and high electronic conductivity effectively reduces the local current density.The Cu_(6)Sn_(5)can react with lithium during the discharge process to form lithiophilic Li_(7)Sn_(2)in situ to promote Li-ions transport and reduce the nucleation energy barrier of lithium to guide the uniform lithium deposition.Therefore,more than 300 cycles at 1 mA cm^(−2)are achieved in the half-cell with an average Coulombic efficiency of 97.5%.The symmetric cell shows a superior cycle life of more than 1000 h at 1 mA cm^(−2)with a small average hysteresis voltage of 16 mV.When coupled with LiFePO_(4)cathode,the full cell also maintains excellent cycling and rate performance.

Diffusion Monte Carlo calculations on LaB molecule

Potential energy curves for the lowest electronic states of LaB and LaB- have been calculated by ab initio calculations.The diffusion Monte Carlo method has been employed in combination with three different trial functions. Spectroscopic constants have also been numerically derived for the neutral molecule and compared with the only available theoretical work;^（[19]） however, predictions are provided for the corresponding constants for the anionic species which have not been reported yet. Our calculations suggest the high spin quintet state of LaB as the ground state with the triplet state higher in energy irrespective of the type of the functional used. This suggestion is in good accordance with the previous theoretical results calculated at B3LYP/LANL2DZ level of theory, whereas it contradicts with the prediction based upon B3LYP/SDD calculations in the same study. Moreover, variations of the permanent dipole moments as a function of the internuclear separations for the two electronic states of the neutral molecule have been studied and analyzed.

Monte Carlo simulation of ramified aggregates on hetero-substrates

We have studied the aggregation of particles on a hetero-substrate consisting of two different substrates A and B with finite surface barriers EAB and EBA between the AB and BA boundaries, respectively. With the diffusion energy limited aggregation （DELA） model, we find that the number of clusters and the mean radius of gyration of the clusters are dependent on the surface barriers EAB and EBA. For the case with a constant of EBA, a series of minima are summarized as EAB ： （E0 - kBAEBA）/kAB with kAB and kBA being two integers, for main minima （kBA = kAB = 1） and two local minima （kBA = kAB and kBA = kAB ＋ 1） between two neighbouring main minima.

Microstructure and of Mechanics Microwave Boriding

Microwave boriding layer microstructure of carbon steels and its diffusion mechanics were studied. The results show that the existence of microwave field in the boriding can＇t change the growth mechanics of boriding layer. Compared with conventional boriding, if the treatment temperature and time remain constantly, the descend rate of the boriding layer thickness with the increase of carbon content of steel is smaller. The diffusion activation energy ofT8 steel is 2.6× 10^5 J/mol between the temperature of 750 ℃ and 900 ℃ in microwave field, which is in the same order of conventional boriding.

EFFECT OF NITROGEN ON MICROSTRUCTURE AND MECHANICAL PROPERTIES OF ALLOY HK50

The volume fraction of the lamellar carbide cell in HK50 alloy may be increased with the in- crease of nitrogen content over 0.065%.The habit plane of l(?)mellar carbide is {111}_γ.The distribution of nitrogen changes no more before or after the precipitation of lamellar structure. The diffusion activation energy of carbon reduces remarkably with the increase of nitrogen content.It is believed that the lamellar carbide cell is harmful to the high temperature creep and impact properties of the alloy.

Effect of Rare Earth Elements on Kinetics of Salt Bath Vanadizing

Adding rare earth into permeating agent has an obvious catalytic effect on vanadizing on steel surface, and the vanadizing rate can increase about 30%～40%. The case depth ( x ) of the samples which have undergone different periods of vanadizing time at 950 ℃ was measured. These depth values ( x ) and its corresponded time ( t ) were substituded into the experimental formula, i.e., x n=Kt (ln x=(1/n) ln K+(1/n) ln t ), and were processed by mono linear regression. It is found that x and t have the relationship of x 2=Kt . Addition of rare earth can promote reaction of the permeating agent, and increase vanadium potential of the agent. Rare earth, as a strong reductant, makes the oxide on the steel surface reduced, and thus activates the steel surface. Permeating of rare earth into steel and the VC layer intensifies the crystal fault density, and, together with its excellent chemical activation, makes carbon atoms diffuse easily. These functions of rare earth can decrease the diffusion activation energy of the carbon atoms, and therefore has catalytic effect on permeation.

EFFECT OF RARE EARTH ON VANADIZATION PROCESS IN BORAX BATH

This paper investigates the effect of rare earth elements on the kinetic process, microstructure and mechanical properties of vanadization in borax bath. The results show that addition of rare earth elements to vanadizing agent has obvious catalytic effect on the rate of vanadization, which has been enchanced by 30%. The wear and corrosion resistance of vanadium carbide layer were prompted by the addition of rare earth to the agent. Through increasing vanadium potential of the agent, activating the surface of workpieces and decreasing the activation energy of diffusion of carbon, rare earth elements accelerate the rate of vanadization process.

THEORETICAL PREDICTION OF PROEUTECTOID FERRITICTRANSFORMATION IN HYPO-PROEUTECTOID STRUCTRAL STEELS

Proeutectoid ferrite with carbon content xo precipitating from austenite in a multicomponent steel at temperature T is supposed to be equivalent to proeutectoid ferrite with the same carbon content precipitating from austenite in Fe-C binary system at temperature T'.is described as the temperature difference of proeutectiod ferrite formation, and can be calculated from the Fe-X diagrams and the equilibrium temperature A3. By introducing Tf and basing on the thermodynamic model for Fe-C binary alloy, the driving force for phase transformation from austenite to proeutectoid ferrite in multicomponent steels has been successfully calculated. Through the Johnson-Mehl equation and using the data hem known TTT diagrams, the relationship between the chemical composition and the intedecial edenly packeter as well as activation energy for proeutectoid ferrite formation can be calculated. The starting curves of proeutectoid ferritic transformation calculated in this way in some hypo-proeutectoid structural steels agree well with the erperimental data.

Predicting the Transition between Upper and Lower Bainite via a Gibbs Energy Balance Approach

The transition temperature between upper bainite and lower bainite is calculated with an extended Gibbs energy balance model, which is able to quantitatively describe the evolution of carbon supersaturation within bainitic ferrite sheaves during the entire thickening process. The nucleation rate of intra-lath cementite precipitation on a dislocation is calculated based on of the degree of carbon supersaturation.Upper bainite and lower bainite are thus distinguished by the effective nucleation density and therefore a numerical criterion can be set to define the transition. The model is applied to Fe-xC-1Mn/2Mn/1 Mo ternary alloys. Results show that the transition temperature increases with bulk carbon content at lower carbon concentration but decreases in the higher carbon region. This prediction agrees very well with the experimental observations in Mn and Mo alloyed systems. Moreover, the highest transition temperature and the carbon content at which it occurs in the Fe-xC-2Mn system are in good agreement with reported experimental data. The inverse ＂V＂ shaped character of the carbon concentration-transition temperature curve indicates two opposite physical mechanisms operating at the same time. An analysis is carried out to provide an explanation.

Relationship Between Grain Boundary Segregation of Antimony and Temper Embrittlement in Titanium-Doped Nickel-Chromium Steel

The antimony segregation at grain boundary was observed and the temper embrittlement in titanium-doped nickel-chromium steel was analyzed. It is concluded that the antimony segregation at grain boundary is nonequilibium and the kinetics of temper embrittlement agrees well with those of nonequilibrium antimony segregation at grain boundary. Besides, the mechanism of nonequilibrium antimony segregation at grain boundary proved to be the most satisfactory one among the existing mechanisms to interpret the antimony induced embrittlement kinetics in the nick- el-chromiunl steel. Based on these, the activation energy and frequency factor of diffusion of antimony vacancy complexes were obtained according to the concept of critical time in nonequilibrium grain boundary segregation theory.