Pyridinic-N doping carbon layers coupled with tensile strain of FeNi alloy for activating water and urea oxidation

Exploitation of oxygen evolution reaction(OER)and urea oxidation reaction(UOR)catalysts with high activity and stability at large current density is a major challenge for energy-saving H_(2) production in water electrolysis.Herein,we use the pyridinic-N doping carbon layers coupled with tensile strain of FeNi alloy activated by NiFe_(2)O_(4)(FeNi/NiFe_(2)O_(4)@NC)for efficiently increasing the performance of water and urea oxidation.Due to the tensile strain effect on FeNi/NiFe_(2)O_(4)@NC,it provides a favorable modulation on the electronic properties of the active center,thus enabling amazing OER(η_(100)=196 mV)and UOR(E_(10)=1.32 V)intrinsic activity.Besides,the carbon-coated layers can be used as armor to prevent FeNi alloy from being corroded by the electrolyte for enhancing the OER/UOR stability at large current density,showing high industrial practicability.This work thus provides a simple way to prepare high-efficiency catalyst for activating water and urea oxidation.

On the core structure and mobility of the〈100 〉{010} and〈100 〉 {01■} dislocations in B2 structure YAg and YCu

Dislocations are thought to be the principal mechanism of high ductility of the novel B2 structure intermetallic compounds YAg and YCu.In this paper, the edge dislocation core structures of two primary slip systems 〈100〉{010} and 〈100〉{01^-1} for YAg and YCu are presented theoretically within the lattice theory of dislocation.The governing dislocation equation is a nonlinear integro-differential equation and the variational method is applied to solve the equation.Peierls stresses for 〈100〉{010} and 〈100〉{01^-1} slip systems are calculated taking into consideration the contribution of the elastic strain energy.The core width and Peierls stress of a typical transition-metal aluminide NiAl is also reported for the purpose of verification and comparison.The Peierls stress of NiAl obtained here is in agreement with numerical results,which verifies the correctness of the results obtained for YAg and YCu.Peierls stresses of the 〈100〉{01^-1} slip system are smaller than those of 〈100〉{010} for the same intermetallic compounds originating from the smaller unstable stacking fault energy.The obvious high unstable stacking fault energy of NiAl results in a larger Peierls stress than those of YAg and YCu although they have the same B2 structure.The results show that the core structure and Peierls stress depend monotonically on the unstable stacking fault energy.

Core structure and Peierls stress of the 90°dislocation and the 60°dislocation in aluminum investigated by the fully discrete Peierls model

The core structure,Peierls stress and core energy,etc.are comprehensively investigated for the 90°dislocation and the 60°dislocation in metal aluminum using the fully discrete Peierls model,and in particular thermal effects are included for temperature range 0≤T≤900 K.For the 90°dislocation,the core clearly dissociates into two partial dislocations with the separating distance D~12?,and the Peierls stress is very smallσp<1 k Pa.The nearly vanishing Peierls stress results from the large characteristic width and a small step length of the 90°dislocation.The 60°dislocation dissociates into 30°and 90°partial dislocations with the separating distance D~11A.The Peierls stress of the 60°dislocation grows up from1 MPa to 2 MPa as the temperature increases from 0 K to 900 K.Temperature influence on the core structures is weak for both the 90°dislocation and the 60°dislocation.The core structures theoretically predicted at T=0 K are also confirmed by the first principle simulations.

Dislocation energy and calculation from Peierls stress： a rigorous the lattice theory

In the classical Peierls-Nabarro （P-N） theory of dislocation, there is a long-standing contradiction that the stable configuration of dislocation has maximum energy rather than minimum energy. In this paper, the dislocation energy is calculated rigorously in the context of the full lattice theory. It is found that besides the misfit energy considered in the classical P-N theory, there is an extra elastic strain energy that is also associated with the discreteness of lattice. The contradiction can be automatically removed provided that the elastic strain energy associated with the discreteness is taken into account. This elastic strain energy is very important because its magnitude is larger than the misfit energy, its sign is opposite to the misfit energy. Since the elastic strain energy and misfit energy associated with discreteness cancel each other, and the width of dislocation becomes wide in the lattice theory, the Peierls energy, which measures the height of the effective potential barrier, becomes much smaller than that given in the classical P-N theory. The results calculated here agree with experimental data. Furthermore, based on the results obtained, a useful formula of the Peierls stress is proposed to fully include the discreteness effects.

APPLICATION OF PARAMETRIC DERIVATION METHOD TO THE CALCULATION OF PEIERLS ENERGY AND PEIERLS STRESS IN LATTICE THEORY

Applying the parametric derivation method, Peierls energy and Peierls stress are calculated with a non-sinusoidal force law in the lattice theory, while the results obtained by the power-series expansion according to sinusoidal law can be deduced as a limiting case of non- sinusoidal law. The simplified expressions of Peierls energy and Peierls stress are obtained for the limit of wide and narrow. Peierls energy and Peierls stress decrease monotonically with the factor of modification of force law. Present results can be used expediently for prediction of the correct order of magnitude of Peierls stress for materials.

A High-Capacity Ammonium Vanadate Cathode for Zinc-Ion Battery

Given the advantages of being abundant in resources,environmental benign and highly safe,rechargeable zinc-ion batteries(ZIBs)enter the global spotlight for their potential utilization in large-scale energy storage.Despite their preliminary success,zinc-ion storage that is able to deliver capacity>400 mAh g^-1 remains a great challenge.Here,we demonstrate the viability of NH4V4O10(NVO)as high-capacity cathode that breaks through the bottleneck of ZIBs in limited capacity.The first-principles calculations reveal that layered NVO is a good host to provide fast Zn^2+ions diffusion channel along its[010]direction in the interlayer space.On the other hand,to further enhance Zn^2+ion intercalation kinetics and long-term cycling stability,a three-dimensional(3D)flower-like architecture that is self-assembled by NVO nanobelts(3D-NVO)is rationally designed and fabricated through a microwave-assisted hydrothermal method.As a result,such 3D-NVO cathode possesses high capacity(485 mAh g^-1)and superior long-term cycling performance(3000 times)at 10 A g^-1(~50 s to full discharge/charge).Additionally,based on the excellent 3D-NVO cathode,a quasi-solid-state ZIB with capacity of 378 mAh g^-1is developed.

Stacking fault energy,yield stress anomaly, and twinnability of Ni_3Al:A first principles study

Using first principles calculations combined with the quasiharmonic approach, we study the effects of temperature on the elastic constants, generalized stacking fault energies, and generalized planar fault energies of Ni3Al. The antiphase boundary energies, complex stacking fault energies, superlattice intrinsic stacking fault energies, and twinning energies decrease slightly with temperature. Temperature dependent anomalous yield stress of Ni3Al is predicted by the energybased criterion based on elastic anisotropy and antiphase boundary energies. It is found that p increases with temperature and this can give a more accurate description of the anomalous yield stress in Ni3Al. Furthermore, the predicted twinnablity of Ni3Al is also decreasing with temperature.

EXTENDED CORE STRUCTURE OF DISSOCIATED EDGE DISLOCATIONS IN FCC CRYSTALS WITH CONSIDERATION OF DISCRETENESS

The extended core structure of the dissociated edge dislocation in Al, Au, Ag, Cu and Ni is determined within lattice theory of dislocation. The 2D dislocation equation governing the displacements is coupled by the restoring forces that are determined by the parameterization of the generalized stacking fault energies. The Ritz variational method is presented to solve the dislocation equation and the trial solution is constituted by two arctan-type functions with two undetermined parameters. The core widths of partial dislocations are wider than that obtained in generalized Peierls-Nabarro model due to the consideration of discreteness of crystal.

Dislocation neutralizing in a self-organized array of dislocation and anti-dislocation

A one-dimensional(1 D) self-organized array composed of dislocation and anti-dislocation is analytically investigated in the frame of Peierls theory. From the exact solution of the Peierls equation, it is found that there exists strong neutralizing effect that makes the Burgers vector of each individual dislocation in the equilibrium array smaller than that of an isolated dislocation. This neutralizing effect is not negligible even though dislocations are well separated. For example, when the distance between the dislocation and the anti-dislocation is as large as ten times of the dislocation width, the actual Burgers vector is only about 80% of an isolated dislocation. The neutralizing effect originates physically from the power-law asymptotic behavior that enables two dislocations interfere even though they are well separated.

From Discreteness to Continuity： Dislocation Equation for Two-Dimensional Triangular Lattice

A systematic method from the discreteness to the continuity is presented for the dislocation equation of the triangular lattice. A modification of the Peierls equation has been derived strictly. The modified equation includes the higher order corrections of the discrete effect which are important for the core structure of dislocation. It is observed that the modified equation possesses a universal form which is model-independent except the factors. The factors, which depend on the detail of the model, are related to the derivatives of the kernel at its zero point in the wave-vector space. The results open a way to deal with the complicated models because what one needs to do is to investigate the behaviour near the zero point of the kernel in the wave-vector space instead of calculating the kernel completely.

The generalized planar fault energy, ductility, and twinnability of Al and Al–RE( RE= Sc, Y, Dy, Tb, Nd) at different temperatures:A first-principles study

The genearlized planar fault energies of Al and Al-RE （RE = Sc, Y, Dy, Tb, Nd） alloys have been investigated using first-principles methods combined with a quasiharmonic approach. The stacking fault energies, unstable stacking fault energies, and unstable twinning energies decrease slightly with increasing temperature. The ductility parameter D, the relative barrier difference Sut, and the twinnability τa of Al and Al-RE alloys at different temperatures have been determined. It is found that the ductilities of Al and Al alloys are nearly the same and the ductilities increase slightly with increasing temperature. The RE alloying elements make twinning more likely and the twinnabilities of Al and Al alloys decrease with increasing temperature.

Peierls stress for <110>{001} mixed dislocation in SrTiO_3 within framework of constrained path approximation

The core structure of （110）{001} mixed disloca- tion in perovskite SrTiO3 is investigated with the modified two-dimensional Peierls-Nabarro dislocation equation con- sidering the discreteness effect of crystals. The results show that the core structure of mixed dislocation is independent of the unstable energy in the （100） direction, but closely related to the unstable energy in the （110） direction which is the direction of total Burgers vector of mixed dislocation. Furthermore, the ratio of edge displacement to screw one nearly equals to the tangent of dislocation angle for differ- ent unstable energies in the （110） direction. Thus, the con- strained path approximation is effective for the （110）{001} mixed dislocation in SrTiO3 and two-dimensional equation can degenerate into one-dimensional equation that is only related to the dislocation angle. The Peierls stress for （110） {001 } dislocations can be expediently obtained with the one-dimensional equation and the predictive values for edge, mixed and screw dislocations are 0.17, 0.22 and 0.46 GPa, respectively.

Modification of the Peierls-Nabarro model for misfit dislocation

For a misfit dislocation,the balance equations satisfied by the displacement fields are modified,and an extra term proportional to the second-order derivative appears in the resulting misfit equation compared with the equation derived by Yao et al.This second-order derivative describes the lattice discreteness effect that arises from the surface effect.The core structure of a misfit dislocation and the change in interfacial spacing that it induces are investigated theoretically in the framework of an improved Peierls-Nabarro equation in which the effect of discreteness is fully taken into account.As an application,the structure of the misfit dislocation for a honeycomb structure in a two-dimensional heterostructure is presented.

An improvement of the Peierls equation by taking into account the lattice effects

An improvement of the Peierls equation has been made by including the lattice effects. By using the non-trivially gluing mechanism for the simple cubic lattice, in which atoms interact with its first and second nearest neighbours through a central force, the dislocation equation has been derived rigorously for the isotropic case. In the slowly varying approximation, the Peierls equation with the improvement by including the lattice effects has been obtained explicitly. The new equation can be used to substitute for the old one in theoretical investigations of dislocations, The major change of the predicted dislocation structure is in the core region. The width of the dislocation given by using the new equation is about three times that given by the classical Peierls-Nabarro theory for the simple cubic lattice.

ON CORE STRUCTURE PROPERTIES AND PEIERLS STRESS OF DISSOCIATED SUPERDISLOCATIONS IN ALUMINIDES:NiAl AND FeAl

The study of dislocation properties in B2 structure intermetallics NiAl and FeAl is crucial to understand their mechanical behaviors. In this paper, the core structure and Peierls stress of collinear dissociated （111）{110} edge superdislocations in NiAl and FeAl are investigated with the modified P-N dislocation equation. The generalized stacking fault energy curve along （111） direction in {110} slip plane contains two modification factors that can assure the antiphase energy and the unstable stacking fault energy to change independently. The results show that the core width of superpartials decreases with the increasing unstable stacking fault energy, and increases with the increasing antiphase boundary energy. The calculated Peierls stress of （111）{ 110） edge superdislocations in NiAl and FeAl are 475 MPa and 3042 MPa, respectively. The values of Peierls stress in NiAl is in accordance in magnitude with the experimental and the molecular statics simulations results.

Ferroelectric order in hybrid organic-inorganic perovskite NH_(4)PbI_(3) with non-polar molecules and small tolerance factor

The appropriate theoretical picture of describing the ferroelectric order in hybrid organic-inorganic perovskite remains attractive and under intense debate.We rationalize the interaction between organic molecule sublattice and inorganic frame from first-principles.Through systematic investigations on the NH_(4)PbI_(3),we show that the non-polar octahedral rotation dominates the process of stabilizing of the lattice with small value of tolerance factor.The direct coupling between molecules is negligible.With the help of hydrogen bonding to the inorganic cage,molecule sublattice will eventually build long-range ferroelectric or anti-ferroelectric order under the constrain of the inorganic cage and further polarize the inorganic frame as the feedback.These results also clarify that to build ferroelectricity the polar molecule is helpful but not crucial.As the general rule for hybrid organic-inorganic perovskite,we identified the fundamental mechanism that can be considered as a critical pre-step forward to further controlling the related physics in functional materials.

Energy investigations on the mechanical properties of magnesium alloyed by X = C, B, N, O and vacancy

The generalized stacking fault （GSF） energies and surface energies of magnesium and its alloys with alloying atoms X- C, B, N, O and vacancy have been investigated using the first-principles methods. It is found that the predominant reducing effects of the alloying atoms and vacancy on the stacking fault energy are resulted from the position of them in the 1st layer near the slip plane. The stacking fault energies are nearly the same as the pure magnesium while the alloying atoms and vacancy are placed in the 2nd, 3rd, 4th, 5th and 6th layers. It has been shown that O strongly reduces the GSF energy of Mg. The alloying atoms C, B and N increase the surface energy, but O and vacancy reduce the surface energy of Mg. The ductilities of Mg and Mg alloys have been discussed based on the Rice criterion by using the ratio between surface energy and unstable stacking fault energy.

Rationally Design of Near Infrared Light Responsive Micro-Photoelectrodes for In Vivo Sensing of Neurotransmitter Molecules in Mouse Brain

The accurate quantification of neurotransmitter molecules is an indispensable means to reveal the physiological mechanisms of neuro movement in molecular level.However,existing detection strategies cannot fully meet practical needs,and the on-site and in vivo detection of neurotransmitters in brain remains a great challenge.Here,we report the development of a near infrared light responsive photo-electrochemical(PEC)detection method for in vivo quantification of neurotransmitter dopamine in mouse brain.Under guidance of density function theory calculations,a combination strategy of non-metal cation doping and defect engineering is introduced to rationally design the micro-photoelec-trodes with excellent biocompatibility and stability and implements the in vivo PEC detection of dopamine in mouse brain.It opens up a new way for the accurate in vivo detection of biomolecules and allows researchers to make novel inquiries for long-standing questions in a new way.

Tunable ferromagnetic Weyl fermions from a hybrid nodal ring

Realization of nontrivial band topology in condensed matter systems is of great interest in recent years.Using first-principles calculations and symmetry analysis,we propose an exotic topological phase with tunable ferromagnetic Weyl fermions in a halfmetallic oxide CrP_(2)O_(7).In the absence of spin–orbit coupling(SOC),we reveal that CrP_(2)O_(7) possesses a hybrid nodal ring.When SOC is present,the spin-rotation symmetry is broken.As a result,the hybrid nodal ring shrinks to discrete nodal points and forms different types of Weyl points.The Fermi arcs projected on the(100)surface are clearly visible,which can contribute to the experimental study for the topological properties of CrP_(2)O_(7).In addition,the calculated quasiparticle interference patterns are also highly desirable for the experimental study of CrP_(2)O_(7).Our findings provide a good candidate of ferromagnetic Weyl semimetals,and are expected to realize related topological applications with their attracted features.