Effect of strain on structure and electronic properties of monolayer C_(4)N_(4)

The first-principles calculations are performed to examine structural,mechanical,and electronic properties at large strain for a monolayer C_(4)N_(4),which has been predicted as an anchoring promising material to attenuate shuttle effect in Li–S batteries stemming from its large absorption energy and low diffusion energy barrier.Our results show that the ideal strengths of C_(4)N_(4)under tension and pure shear deformation conditions reach 13.9 GPa and 12.5 GPa when the strains are 0.07 and 0.28,respectively.The folded five-membered rings and diverse bonding modes between carbon and nitrogen atoms enhance the ability to resist plastic deformation of C_(4)N_(4).The orderly bond-rearranging behaviors under the weak tensile loading path along the[100]direction cause the impressive semiconductor–metal transition and inverse semiconductor–metal transition.The present results enrich the knowledge of the structure and electronic properties of C_(4)N_(4)under deformations and shed light on exploring other two-dimensional materials under diverse loading conditions.

Bending Strength of Glass Materials under Strong Dynamic Impact and Its Strain Rate Effects

Based on the structural characteristics of the high-speed loading tester,a four-point bending test device was designed to carry out the four-point bending strength test of glass under the action of static load and different impact velocities,and the formulae for calculating the maximum dynamic stress and strain rate of glass specimens under the action of impact loads were derived.The experimental results show that the bending strength values of the glass under dynamic impact loading are all higher than those under static loading.With the increase of impact speed,the bending strength value of glass specimens generally tends to increase,and the bending strength value increases more obviously when the impact speed exceeds 0.5 m/s or higher.By increasing the impact velocity,higher tensile strain rate of glass specimens can be obtained because the load action time becomes shorter.The bending strength of the glass material increases with its tensile strain rate,and when the tensile strain rate is between 0 and 2 s^(-1),the bending strength of the glass specimen grows more obviously with the strain rate,indicating that the glass bending strength is particularly sensitive to the tensile strain rate in this interval.As the strain rate increases,the number of cracks formed after glass breakage increases significantly,thus requiring more energy to drive the crack formation and expansion,and showing the strain rate effect of bending strength at the macroscopic level.The results of the study can provide a reference for the load bearing and structural design of glass materials under dynamic loading.

Hydrostatic pressure effect on the electron mobility in a ZnSe/Zn_(1-x)Cd_xSe strained heterojunction

With a memory function approach, this paper investigates the electronic mobility parallel to the interface in a ZnSe/Zn1-xCdxSe strained heterojunction under hydrostatic pressure by considering the intersubband and intrasubband scattering from the optical phonon modes. A triangular potential approximation is adopted to simplify the potential of the conduction band bending in the channel side and the electronic penetrating into the barrier is considered by a finite interface potential in the adopted model. The numerical results with and without strain effect are compared and analysed. Meanwhile, the properties of electronic mobility under pressure versus temperature, Cd concentration and electronic density are also given and discussed, respectively. It shows that the strain effect lowers the mobility of electrons while the hydrostatic pressure effect is more obvious to decrease the mobility. The contribution induced by the longitudinal optical phonons in the channel side is dominant to decide the mobility. Compared with the intrasubband scattering it finds that the effect of intersubband scattering is also important for the studied material.

Engineering of Ag@Pd/Al_(2)O_(3)with varied Pd-shell thickness:Dynamic evolution of ligand and strain effects on acetylene selective hydrogenation

Bimetallic nanoparticles exhibit a synergistic effect that critically depends on their surface composition,but such promotion mechanisms become vague with varying surface compositions.Here,alumina supported Ag@Pd core–shell and PdAg alloy structure with controlled size and surface compositions were prepared to demonstrate synergetic mechanisms,particularly,ligand and strain effects on activity and ethylene selectivity for acetylene hydrogenation.The performance evaluation indicates that Ag@Pd catalysts with well-controlled Pd-shell thickness can effectively lower apparent activation energy and improve ethylene selectivity.Hydrogenation activity increases from 0.019 to 0.062 s^(-1) with decreasing Pd-shell thickness under mild conditions,which is 3–6 times higher than their alloyed and monometallic counterparts.Combined characterizations and density functional theory are conducted to reveal such shell-thickness-dependent performance.The ligand effect arising from Ag alloying in the interface of Ag@Pd2ML observes the strongest binding of acetylene,but it diminished sharply and the strain effect gets more prevailing with increasing shell thickness.The competition of ethylene desorption and deephydrogenation were also investigated to understand the selectivity governing factors,and the selectivity descriptor(0.5BE(C_(2)H_(4))–BE(H))was built to match the contribution of ligand and strain effect on the different surfaces of Pd-Ag bimetallic NPs.The exploration of synergetic mechanisms among bimetallic NPs with varied structure and surface compositions in this work can help us to deepen the understanding catalyst structure–activity relationship and provide a feasible way to optimize the overall catalytic performance.

Strain effects on Li^(+) diffusion in solid electrolyte interphases:A molecular dynamics study

Dilithium ethylene dicarbonate(Li_(2)EDC) and dilithium butylene dicarbonate(Li_(2)BDC) are the common organic compositions of the solid electrolyte interphase(SEI) layers in rechargeable lithium-ion batteries.The Li^(+) diffusion in the amorphous and ordered phases of Li_(2) EDC and Li_(2) BDC under various strains has been investigated by using molecular dynamics simulations.It is found that different strains lead to diverse changes in Li^(+) diffusivity.The tensile strain makes the Li+diffusion coefficients increase in amorphous and ordered Li_(2)EDC or Li_(2) BDC,and the compressive strain makes the Li+diffusion coefficients decrease in them.The average Li+coordination number calculation,ion conductivity calculation and the calculation of the residence autocorrelation function in amorphous and ordered Li_(2)EDC or Li_(2)BDC are performed to further analyze the strain effects on Li^(+) transport in them.The factors influencing Li^(+) diffusion in amorphous and ordered Li_(2)EDC or Li_(2) BDC under the strain are discussed.

Topological phase transition in compressed van der Waals superlattice heterostructure BiTeCl/HfTe_(2)

Based on first-principles calculations,we investigate the electronic band structures and topological properties of heterostructure BiTeCl/HfTe_(2) under c-direction strain.In the primitive structure,this material undergoes a phase transition from an insulator with a narrow indirect gap to a metal by strong spin-orbital coupling.When strain effect is considered,band inversion at time-reversal invariant point Z is responsible for the topological phase transition.These nontrivial topologies are caused by two different types of band crossings.The observable topological surface states in(110)surface also support that this material experiences topological phase transition twice.The layered heterostructure with van der Waals force provides us with a new desirable platform upon which to control topological phase transition and construct topological superconductors.

The role of strain in oxygen evolution reaction

The oxygen evolution reaction(OER)is a crucial step in metal-air batteries and water splitting technologies,playing a significant role in the efficiency and achievable heights of these two technologies.However,the OER is a four-step,four-electron reaction,and its slow kinetics result in high overpotentials,posing a challenge.To address this issue,numerous strategies involving modified catalysts have been proposed and proven to be highly efficient.In these strategies,the introduction of strain has been widely reported because it is generally believed to effectively regulate the electronic structure of metal sites and alter the adsorption energy of catalyst surfaces with reaction intermediates.However,strain has many other effects that are not well known,making it an important yet unexplored area.Based on this,this review provides a detailed introduction to the various roles of strain in OER.To better explain these roles,the review also presents the definition of strain and elucidates the potential mechanisms of strain in OER based on the d-band center theory and adsorption volcano plot.Additionally,the review showcases various ways of introducing strain in OER through examples reported in the latest literature,aiming to provide a comprehensive perspective for the development of strain engineering.Finally,the review analyzes the appropriate proportion of strain introduction,compares compressive and tensile strain,and examines the impact of strain on stability.And the review offers prospects for future research directions in this emerging field.

Strain-rate effect on initial crush stress of irregular honeycomb under dynamic loading and its deformation mechanism

The seemingly contradictory understandings of the initial crush stress of cellular materials under dynamic loadings exist in the literature, and a comprehensive analysis of this issue is carried out with using direct information of local stress and strain. Local stress/strain calculation methods are applied to determine the initial crush stresses and the strain rates at initial crush from a cell-based finite element model of irregular honeycomb under dynamic loadings. The initial crush stress under constant-velocity compression is identical to the quasi-static one, but less than the one under direct impact, i.e. the initial crush stresses under different dynamic loadings could be very different even though there is no strain-rate effect of matrix material. A power-law relation between the initial crush stress and the strain rate is explored to describe the strain-rate effect on the initial crush stress of irregular honeycomb when the local strain rate exceeds a critical value, below which there is no strain-rate effect of irregular honeycomb. Deformation mechanisms of the initial crush behavior under dynamic loadings are also explored.The deformation modes of the initial crush region in the front of plastic compaction wave are different under different dynamic loadings.

Effect of Austenite Recrystallization on Microstructure and Properties of Q345 Steel

The Q345 plate steel austenite recrystallization behavior and strain accumulation during rolling were investigated through thermal simulation and rolling. The effect of the recrystallization behavior on the microstructure and properties of the steel was discussed and analyzed. The control principles of the pass reduction in the austenite recrystallization region and partial recrystallization region were established. It is found that to increase the thickness of intermediate billet in the finish temperature interval of 880-820℃ is favorable to grain refinement. The result has been applied to the industrial production of the 3 500 mm plate mill of Shougang Group. The average grain size of the steel plate conforms to ASTM No. 10-12, and the grade of band structure has been reduced to below 1.5.

Experimental investigation of rigid confinement effects of radial strain on dynamic mechanical properties and failure modes of concrete

In this study,to confirm the effect of confining pressure on dynamic mechanical behavior and failure modes of concrete,a split Hopkinson pressure bar dynamic loading device was utilized to perform dynamic compressive experiments under confined and unconfined conditions.The confining pressure was achieved by applying a lateral metal sleeve on the testing specimen which was loaded in the axial direction.The experimental results prove that dynamic peak axial stress,dynamic peak lateral stress,and peak axial strain of concrete are strongly sensitive to the strain rate under confined conditions.Moreover,the failure patterns are significantly affected by the stress-loading rate and confining pressure.Concrete shows stronger strain rate effects under an unconfined condition than that under a confined condition.More cracks are created in concrete subjected to uniaxial dynamic compression at a higher strain rate,which can be explained by a thermal-activated mechanism.By contrast,crack generation is prevented by confinement.Fitting formulas of the dynamic peak stress and dynamic peak axial strain are established by considering strain rate effects(50–250 s-1)as well as the dynamic confining increase factor(DIFc).

Numerical Derivation of Strain Rate Effects on Material Properties of Masonry with Solid Clay Bricks

In this paper, numerical method is used als. A typical unit of masonry is selected to serve merical model of RVE is established with detailed to study the strain rate effect on masonry materias a representative volume element （RVE）. Nudistinctive modeling of brick and mortar with their respective dynamic material properties obtained from laboratory tests. The behavior of brick and mortar are characterized by a dynamic damage model that accounts for rate-sensitive and pressuredependent properties of masonry materials. Dynamic loads of different loading rates are applied to RVE. The equivalent homogenized uniaxial compressive strength, threshold strain and elastic modulus in three directions of the masonry are derived from the simulated responses of the RVE. The strain rate effect on the masonry material with clay brick and mortar, such as the dynamic increase factor （DIF） of the ultimate strength and elastic modulus as a function of strain rate are derived from the numerical results.

MODE Ⅰ CRACK TIP FIELD WITH STRAIN GRADIENT EFFECTS

A plane strain mode 1 crack tip field with strain gradient effects is investigated.A new strain gradient theory is used.An elastic-power law hardening strain gradient material is considered and two hardening laws,i.e.a separation law and an integration law are used respectively.As for the material with the separation law hardening,the angular distributions of stresses are consistent with the HRR field,which differs from the stress results;the angular distributions of couple stresses are the same as the couple stress results.For the material with the integration law hardening,the stress field and the couple stress field can not exist simultaneously,which is the same as the conclusion,but for the stress dominated field,the an- gular distributions of stresses are consistent with the HRR field;for the couple stress dominated field,the an- gular distributions of couple stresses are consistent with those in Ref.However,the increase in stresses is not observed in strain gradient plasticity because the present theory is based on the rotation gradient of the deformation only,while the crack tip field of mode 1 is dominated by the tension gradient,which will be shown in another paper.

Strain Effect of Manganin Transverse Piezoresistive Gauge and Measurement of Dynamic Transverse Stresses

Manganin piezoresistive gauges have been extensively used in dynamic stress measurement for decades.It is noted,however,that when used to measure transverse stresses,considerable strain effect is caused as the consequence of change of electrical resistance resulted from bending of wires in the longitudinal-strain-experiencing sensing element of the gauge,a phenomenon discussed in this paper theoretically as well as experimentally.This effect yields unwanted signals to blend with output piezoresistive signals and is not negligible,hence decreases measurement accuracy sizably if not properly handled.To overcome this drawback,a new type of manganin transverse piezoresistive gauge has been developed by authors of this paper,which can reduce the resistance increment to acceptable low level so as to effectively bring the adverse effect under control.

MODE Ⅰ AND MODE Ⅱ CRACK TIP ASYMPTOTIC FIELDS WITH STRAIN GRADIENT EFFECTS

The strain gradient effect becomes significant when the size of frac- ture process zone around a crack tip is comparable to the intrinsic material length l, typically of the order of microns. Using the new strain gradient deformation theory given by Chen and Wang, the asymptotic fields near a crack tip in an elastic-plastic material with strain gradient effects are investigated. It is established that the dom- inant strain field is irrotational. For mode Ⅰ plane stress crack tip asymptotic field, the stress asymptotic field and the couple stress asymptotic field can not exist si- multaneously. In the stress dominated asymptotic field, the angular distributions of stresses are consistent with the classical plane stress HRR field; In the couple stress dominated asymptotic field, the angular distributions of couple stresses are consistent with that obtained by Huang et al. For mode Ⅱ plane stress and plane strain crack tip asymptotic fields, only the stress-dominated asymptotic fields exist. The couple stress asymptotic field is less singular than the stress asymptotic fields. The stress asymptotic fields are the same as mode Ⅱ plane stress and plane strain HRR fields, respectively. The increase in stresses is not observed in strain gradient plasticity for mode Ⅰ and mode Ⅱ, because the present theory is based only on the rotational gradi- ent of deformation and the crack tip asymptotic fields are irrotational and dominated by the stretching gradient.

Effects of Temperature and Strain Rate on Dynamic Properties of Concrete

To study the dynamic properties of the concrete subjected to impulsive loading, stress-time curves of concrete in different velocities were measured using split Hopkinson pressure bar (SHPB).Effects of temperature and strain rate on the dynamic yield strength and constitutive relation of the con-crete were analyzed. The dynamic mechanical properties of the reinforced concrete are subjected to high strain rates when it is at a relatively low temperature. But with temperature increasing, the temperature softening effect makes the strength of the concrete weaken and the impact toughness of the concrete is saliently relative to strain rate effect. So, strain rate effect, strain hardening and temperature softening work together on the dynamic mechanical capability of concrete and the relation between them is relatively complex.

Modeling Strain Rate Effect for Heterogeneous Brittle Materials

Rocks are heterogeneous from the point of dynamic failure behavior. Both the compressive and microstructure which is of significance to their tensile strength of rock-like materials is regarded different from the static strength. The present study adopts smoothed particle hydrodynamics （SPH） which is a virtual particle based meshfree method to investigate strain rate effect for heterogeneous brittle materials. The SPH method is capable of simulating rock fracture, free of the mesh constraint of the traditional FEM and FDM models. A pressure dependent J-H constitutive model involving heterogeneity is employed in the numerical modeling. The results show the compressive strength increases with the increase of strain rate as well as the tensile strength, which is important to the engineering design.

Pathogenic effects of O-polysaccharide from Shigella flexneri strain

AIM To investigate the specific pathogenesis ofO-polysaccharide (O--PS) which is on the outermembrane of lipopolysaccharides (LPS) fromShigella fi^eri.METHODS The O--PS was isolated and purifiedfrom Shigella nexneri 5 MgoT by enzymatichydrolysis and gel chromatography. Effects ofO--PS were observed by in vitro experiment,(HeLa cell Culture ), and in vivo experiment(rabbit lieal loop assay).RESULTS ID vitro and in vivo e-cP6riments withthe purified O--PS from Shigells flexnefi revealedthat the O--PS alone was toxic to Hela cells andcaused mucosal inflammation and hemorrhagicexudation in lieal loop of rabbit.DISCUSSION O--PS might b6 one of the factorscausing diarrhea and its mechanism wasdifferent from endotoxin reaction of LPS. Themolecular mechanism of O-PS need furtherstudies.

Revealing the A1g-type strain effect on superconductivity and nematicity in FeSe thin flake

The driving mechanism of nematicity and its twist with superconductivity in iron-based superconductors are still under debate.Recently,a dominant B1g-type strain effect on superconductivity is observed in underdoped iron-pnictides superconductors Ba(Fe_(1-x)Co_(x))_(2)As_(2),suggesting a strong interplay between nematicity and superconductivity.Since the long-range spin order is absent in FeSe superconductor,whether a similar strain effect could be also observed or not is an interesting question.Here,by utilizing a flexible film as substrate,we successfully achieve a wide-range-strain tuning of FeSe thin flake,in which both the tensile and compressive strain could reach up to~0.7%,and systematically study the strain effect on both superconducting and nematic transition(T_(c)and Ts)in the FeSe thin flake.Our results reveal a predominant A1g-type strain effect on T_(c).Meanwhile,Ts exhibits a monotonic anti-correlation with T_(c)and the maximum T_(c)reaches to 12 K when Ts is strongly suppressed under the maximum compressive strain.Finally,in comparison with the results in the underdoped Ba(Fe_(1-x)Co_(x))_(2)As_(2),the absence of B1g-type strain effect in FeSe further supports the role of stripe-type spin fluctuations on superconductivity.In addition,our work also supports that the orbital degree of freedom plays a key role to drive the nematic transition in FeSe.

Effect of strain on charge density wave order inα-U

The effect of strain on charge density wave(CDW)order inα-U is investigated within the framework of relativistic density-functional theory.The energetical stability ofα-U with CDW distortion is enhanced by the tensile strain along a and b axes,which is similar to the case of negative pressure and normal.However,the tensile strain along c axis suppresses the energetical stability of CDW phase.This abnormal effect could be understood from the emergence of a new onedimensional atomic chain along c axis inα-U.Furthermore,this effect is supported by the calculations of Fermi surface and phonon mode,in which the topological objects and the dynamical instability show opposite behaviors between strains along a/b and c axes.

Effect of strain on electrochemical performance of Janus MoSSe monolayer anode material for Li-ion batteries: First-principles study

First-principles calculations are performed to investigate the effect of strain on the electrochemical performance of Janus MoSSe monolayer.The calculation focuses on the specific capacity,intercalation potential,electronic structure,and migration behavior of Li-ion under various strains by using the climbing-image nudged elastic band method.The result shows that the specific capacity is nearly unchanged under strain.But interestingly,the tensile strain can cause the intercalation potential and Li-ion migration energy barrier increase in MoSSe monolayer,whereas the compressive strain can lead to the intercalation potential and energy barrier decreasing.Thus,the rate performance of the MoSSe anode is improved.By analyzing the potential energy surface of MoSSe surface and equilibrium adsorption distance of Li-ion,we explain the physical origin of the change in the intercalation potential and migration energy barrier.The increase of MoSSe potential energy surface and the decrease of adsorption distance caused by tensile strain are the main reason that hinders Li-ion migration.