As an important sustainable energy source,Li-ion batteries have been widely used in mobile phones,electric vehicles,large-scale energy storage and aerospace.However,due to the inevitable safety risks of traditional li...As an important sustainable energy source,Li-ion batteries have been widely used in mobile phones,electric vehicles,large-scale energy storage and aerospace.However,due to the inevitable safety risks of traditional liquid Li-ion batteries,the use of all-solid-state batteries to replace organic liquid electrolytes has become one of the most effective ways to solve safety problem.Solid-state electrolyte(SSE)is the core part of allsolid-state Li-ion battery,and ideal SSE has the characteristics of high ionic conductivity,wide enough electrochemical stability window,suitable mechanical strength and excellent chemical stability,the first among which is particularly an essential prerequisite.While,so far only a few SSEs exhibit the Li ionic conductivities higher than 10^(-4) S/cm at room temperature.展开更多
A<110>/2 screw dislocation is commonly dissociated into two <112>/6 Shockley partial dislocations on{111} planes in face-centered cubic metals.As the two partials are not purely screw,different mechanisms ...A<110>/2 screw dislocation is commonly dissociated into two <112>/6 Shockley partial dislocations on{111} planes in face-centered cubic metals.As the two partials are not purely screw,different mechanisms of cross-slip could take place,depending on the stacking fault energy,applied stress and tempe rature.It is crucial to classify the mechanisms of cross-slip because each mechanism possesses its own reaction path with a special activation process.In this work,molecular dynamics simulations have been performed systematically to explore the cross-slip mechanism under different stresses and temperatures in three different metals Ag,Cu and Ni that have different stacking fault energies of 17.8,44.4 and 126.8 mJ/m^2,re spectively.In Ag and Cu with low stacking fault energy,it is observed that the cross-slip mechanism of screw dislocations changes from the Fleischer obtuse angle(FLOA),to the Friedel-Escaig(FE),and then to the FL acute angle(FLAA) at low temperatures,with increasing the applied stress.However,when the temperature increases,the FE mechanism gradually becomes dominant,while the FLAA only occurs at the high stress region.In particular,the FLOA has not been observed in Ni because of its high stacking fault energy.展开更多
As a typical configuration in plastic deformations, dislocation arrays possess a large variation of the separation of the partial dislocation pairs in face-centered cubic（fcc） metals. This can be manifested convenie...As a typical configuration in plastic deformations, dislocation arrays possess a large variation of the separation of the partial dislocation pairs in face-centered cubic（fcc） metals. This can be manifested conveniently by an effective stacking fault energy（SFE）. The effective SFE of dislocation arrays is described within the elastic theory of dislocations and verified by atomistic simulations. The atomistic modeling results reveal that the general formulae of the effective SFE can give a reasonably satisfactory prediction for all dislocation types, especially for edge dislocation arrays. Furthermore, the predicted variation of the effective SFE is consistent with several previous experiments, in which the measured SFE is not definite, changing with dislocation density. Our approach could provide better understandings of cross-slip and the competition between slip and twinning during plastic deformations in fcc metals.展开更多
Metastable nanostructured electrocatalyst with a completely different surface environment compared to conventional phase-based electrocatalyst often shows distinctive catalytic property.Although Ru-based electrocataly...Metastable nanostructured electrocatalyst with a completely different surface environment compared to conventional phase-based electrocatalyst often shows distinctive catalytic property.Although Ru-based electrocatalysts have been widely investigated toward hydrogen oxidation reaction(HOR)under alkaline electrolytes,these studies are mostly limited to conventional hexagonal-close-packed(hcp)phase,mainly arising from the lack of sufficient synthesis strategies.In this study,we report the precise synthesis of metastable binary RuW alloy with face-centered-cubic(fcc)phase.We find that the introduction of W can serve as fcc phase seeds and reduce the formation energy of metastable fcc-RuW alloy.Impressively,fcc-RuW exhibits remarkable alkaline HOR performance and stability with the activity of 0.67 mA cm_(Ru)^(-2)which is almost five and three times higher than that of hcp-Ru and commercial Pt/C,respectively,which is attributed to the optimized binding strength of adsorbed hydroxide intermediate derived from tailored electronic structure through W doping and phase engineering.Moreover,this strategy can also be applied to synthesize other metastable fcc-RuCr and fcc-RuMo alloys with enhanced HOR performances.展开更多
A consistent empirical embedded-atom potential that includes a long range force was developed for fcc （face-centered cubic） metals and alloys. The proposed potential for pure metals does not require modification of ...A consistent empirical embedded-atom potential that includes a long range force was developed for fcc （face-centered cubic） metals and alloys. The proposed potential for pure metals does not require modification of the initial function form when being applied to alloy systems. The potential parameters of this model were determined by fitting lattice constant, three elastic constants, cohesive energy, and vacancy formation energies of the pure metals and the heats of solution of the binary alloys via an optimization technique. Parameters for Ag, AI, Au, Cu, Ni, Pd and Pt were obtained. The obtained parameters were used to calculate the bulk modulus, divacancy formation energy, crystal stability, stacking fault energy, vacancy migration energy, and melting point for each pure metal and the heats of formation and lattice constants for binary alloys. The predicted values were in good agreement with experimental results.展开更多
Instantaneous creep in face-centered cubic metals, 5N Al（99.999%）, 2N Al （99%） and 4N Cu （99.99%） with different grain sizes, was firstly investigated by sudden stress-change experiments at ultra- low strain rat...Instantaneous creep in face-centered cubic metals, 5N Al（99.999%）, 2N Al （99%） and 4N Cu （99.99%） with different grain sizes, was firstly investigated by sudden stress-change experiments at ultra- low strain rates ε ≤10-10 s-1 and temperature T 〈 0.32 Tn. The experimental results indicate that the observed instantaneous creep is strongly dependent on grain size, the concentration of impurity, and stacking fault energy. Creep in high-purity aluminum, 5N Al, with a very large grain size, d 〉 1600μm, shows non-viscous behavior, and is controlled by the recovery of dislocations in the boundary of dislocation cells. On the other hand, for 5N A1 with a small grain size, d=30μm, and low-purity aluminum, 2N A1, with d8= 25μm, creep shows viscous behavior and may be related to ＇low temperature grain boundary sliding＇. For high-purity copper, 4N Cu, with d= 40 grn and lower stacking fault energy, creep shows a non-viscous behavior, and is controlled by the recovery process of dislocations. For all of the samples, creep shows anelastic behavior.展开更多
Surface structures and properties of Sn islands grown on superconducting substrate 2H-NbSe2（0001）are studied using low temperature scanning tunneling microscopy or spectroscopy.The pure face-centered cubic（fee）str...Surface structures and properties of Sn islands grown on superconducting substrate 2H-NbSe2（0001）are studied using low temperature scanning tunneling microscopy or spectroscopy.The pure face-centered cubic（fee）structure of Sn surface is obtained.Superconductivity is also detected on the fcc-Sn（111）surface,and the size of superconducting gap on the Sn surface is nearly the same as that on the superconducting substrate.Furthermore,phase transition occurs from fcc-Sn（111）toβ-Sn（001）by keeping the sample at room temperature for a certain time.Due to the strain relaxation on theβ-Sn islands,both the in-plane unit cell and out-of-plane structures distort,and the height of surface atoms varies periodically to form a universal ripple structure.展开更多
Micron-scale face-centered cubic titanium phase（named as δ phase） were noticed in the re-melted zone of laser surface re-melted commercially pure titanium plate.The morphology,sub-structure,orientation and distribu...Micron-scale face-centered cubic titanium phase（named as δ phase） were noticed in the re-melted zone of laser surface re-melted commercially pure titanium plate.The morphology,sub-structure,orientation and distribution of δ phase were investigated by scanning electron microscopy,electron back-scattered diffraction and transmission electron microscopy.Three kind formation processes of δ phase were put forward based on the investigation.The first one is α＇→δ transformation which takes place in single α＇grains and leads to the orientation relationship {001}δ//{0001}α＇〈 110 〉 δ//〈 112^-0 〉α＇.The second one is β→α＇＋ δ transformation which takes place at α＇/α＇interfaces and leads to the orientation relationship{001}δ//{11^-0}β〈110〉 δ//〈111〉β.The third one is another kind of β→α＇＋ δ transformation that takes place at α＇/α＇interfaces and leads to the orientation relationship{11^-1}δ//{11^-0}β〈 110 〉 δ//〈 111 〈 β.It is believed that the transformations of δ phase are stress assistant ones and in the present investigation,the phase transformation stress of β→α＇transformation acts as the assistant driving force for the formation of δ phase.展开更多
Although atom configuration in crystals is precisely known thanks to imaging techniques, there is no experimental way to know the exact location of bonds or charges. Many different representations have been proposed, ...Although atom configuration in crystals is precisely known thanks to imaging techniques, there is no experimental way to know the exact location of bonds or charges. Many different representations have been proposed, yet no theory to unify conceptions. The present paper describes methods to derive bonds and charge location in double-face-centered cubic crystals with 4 and 6 atoms per unit cell using two novel rules introduced in earlier works: the even-odd and the isoelectronicity rules. Both of these rules were previously applied to ions, molecules and some solids, and the even-odd rule was also tested on two covalent crystal structures: centered-cubic and single-face-centered cubic crystals. In the present study, the diamond-like structure was subjected to the isoelectronicity rule in order to derive Zinc-blende structures. Rock-salt-like crystals were derived from each other using both rules. These structures represent together more than 230 different crystals. Findings for these structures are threefold: both rules describe a very sure method to obtain valid single covalent-bonded structures;single covalent structures can be used in every case instead of the classical ionic model;covalent bonds and charges positions do not have any relation with the valence number given in the periodic table.展开更多
Although phase change memory technology has developed drastically in the past two decades, the cognition of the key switching materials still ignores an important member, the face-centered cubic Sb2Te3. Apart from the...Although phase change memory technology has developed drastically in the past two decades, the cognition of the key switching materials still ignores an important member, the face-centered cubic Sb2Te3. Apart from the well-known equilibrium hexagonal Sb2Te3 crystal, we prove the metastable face-centered cubic Sb2Te3 phase does exist. Such a metastable crystal contains a large concentration of vacancies randomly occupying the cationic lattice sites. The face-centered cubic to hexagonal phase transformation of Sb2Te3, accompanied by vacancy aggregation, occurs at a quite lower temperature compared to that of Ge2Sb2Te5 alloy. We prove that the covalent-like bonds prevail in the metastable Sb2Te3 crystal, deviating from the ideal resonant features. If a proper doping technique is adopted, the metastable Sb2Te3 phase could be promising for realizing reversibly swift and low-energy phase change memory applications. Our study may offer a new insight into commercialized Ge-Sb-Te systems and help in the design of novel phase change materials to boost the performances of the phase change memorv device.展开更多
Ruthenium(Ru)is one of the most promising metals for its versatility in driving a wide range of catalytic reactions.However,owing to the intrinsic preference of hexagonal close-packed(hcp)phase for bulk Ru,currently,i...Ruthenium(Ru)is one of the most promising metals for its versatility in driving a wide range of catalytic reactions.However,owing to the intrinsic preference of hexagonal close-packed(hcp)phase for bulk Ru,currently,it is still challenging to construct Ru-based nanomaterials with face-centered-cubic(fcc)phase for optimizing their performance towards potential applications.Herein,we report a facile wet-chemical method to directly create unconventional fcc-structured Ru-copper hollow urchin-like nanospheres(fcc-RuCu HUNSs)as a class of efficient pH-universal hydrogen evolution reaction(HER)electrocatalyst.Interestingly,this synthetic strategy can be expanded to prepare other fcc-Ru-based alloy nanomaterials.Significantly,the novel fcc-RuCu HUNSs exhibit superior HER performance with the overpotential of only 25,34,40,and 26 m V to reach the current density of 10 mA cm^(-2)in 0.5 M H_(2)SO_(4),0.05 M H_(2)SO_(4),0.1 M KOH,and 1 M KOH,respectively,much lower than those of hcpRuCu HUNSs and commercial Pt/C.Density functional theory(DFT)calculations further indicate that their excellent pH-universal HER performance results from the optimized adsorption free energy of H and work functions.Our work highlights the importance of phase control to design high-efficiency nanocatalysts for relevant catalytic reactions in energy conversion.展开更多
The maximum work principle of Bishop-Hill was developed to analyze the axisymmetric co-deformation in face-centered cubic crystals (f.c.c.) for twinning on {111} 112 and slip on {111} 110 systems. The influence of ξ ...The maximum work principle of Bishop-Hill was developed to analyze the axisymmetric co-deformation in face-centered cubic crystals (f.c.c.) for twinning on {111} 112 and slip on {111} 110 systems. The influence of ξ , the ratio of critical re- solved shear stress for twinning to slip, on the yield stress states and corresponding active slip or/and twinning systems for orientations in the standard stereographic triangle of cubic crystal was investigated systematically. The Taylor factors and the anisotropy of yield strength for three important orientations [100], [110] and [111] in orientation space were analyzed. It is found that the yield strength asymmetry for the case of axisymmetric de- formation of tension and compression can be explained based on the microscopic theory of crystal plasticity. The concept of orientation factor for twinning ability was proposed and the deformation mechanism map in the orientation space was established for the case of axisymmetric deformation. The deformation texture formation and development of f.c.c. crystals with low stacking fault energy for axisymmetric tension can be explained qualita- tively on the basis of analyzed results.展开更多
A crystal is a highly organized arrangement of atoms in a solid, wherein a unit cell is periodically repeated to form the crystal pattern. A unit cell is composed of atoms that are connected to some of their first nei...A crystal is a highly organized arrangement of atoms in a solid, wherein a unit cell is periodically repeated to form the crystal pattern. A unit cell is composed of atoms that are connected to some of their first neighbors by chemical bonds. A recent rule, entitled the even-odd rule, introduced a new way to calculate the number of covalent bonds around an atom. It states that around an uncharged atom, the number of bonds and the number of electrons have the same parity. In the case of a charged atom on the contrary, both numbers have different parity. The aim of the present paper is to challenge the even-odd rule on chemical bonds in well-known crystal structures. According to the rule, atoms are supposed to be bonded exclusively through single-covalent bonds. A distinctive criterion, only applicable to crystals, states that atoms cannot build more than 8 chemical bonds, as opposed to the classical model, where each atom in a crystal is connected to every first neighbor without limitation. Electrical charges can be assigned to specific atoms in order to compensate for extra or missing bonds. More specifically the article considers di-atomic body-centered-cubic, tetra-atomic and dodeca-atomic single-face-centered-cubic crystals. In body-centered crystals, atoms are interconnected by 8 covalent bonds. In face-centered crystal, the unit cell contains 4 or 12 atoms. For di-element crystals, the total number of bonds for both elements is found to be identical. The neutrality of the unit cell is obtained with an opposite charge on the nearest or second-nearest neighbor. To conclude, the even-odd rule is applicable to a wide number of compounds in known cubic structures and the number of chemical bonds per atom is not related to the valence of the elements in the periodic table.展开更多
In this paper,an adaptive cubic regularisation algorithm based on affine scaling methods(ARCBASM)is proposed for solving nonlinear equality constrained programming with nonnegative constraints on variables.From the op...In this paper,an adaptive cubic regularisation algorithm based on affine scaling methods(ARCBASM)is proposed for solving nonlinear equality constrained programming with nonnegative constraints on variables.From the optimality conditions of the problem,we introduce appropriate affine matrix and construct an affine scaling ARC subproblem with linearized constraints.Composite step methods and reduced Hessian methods are applied to tackle the linearized constraints.As a result,a standard unconstrained ARC subproblem is deduced and its solution can supply sufficient decrease.The fraction to the boundary rule maintains the strict feasibility(for nonnegative constraints on variables)of every iteration point.Reflection techniques are employed to prevent the iterations from approaching zero too early.Under mild assumptions,global convergence of the algorithm is analysed.Preliminary numerical results are reported.展开更多
All-solid-state lithium ion batteries(ASSLIBs)have attracted much attention due to their high safety and increased energy density,which have become a substitute to conventional liquid electrolyte batteries[1].The deve...All-solid-state lithium ion batteries(ASSLIBs)have attracted much attention due to their high safety and increased energy density,which have become a substitute to conventional liquid electrolyte batteries[1].The development of high-performance solid electrolyte is the key to the development of solid-state battery technology.Solid-state electrolyte(SSE)materials should have high ionic conductivity,poor electronic conductivity,wide electrochemical window,and low electrode and electrolyte interface resistance.展开更多
Twinning is found to impart favorable mechanical,physical and chemical properties to nanostructured materials.Deformation twinning prevails in face-centered cubic(FCC)nanocrystalline materials upon loading.In FCC stru...Twinning is found to impart favorable mechanical,physical and chemical properties to nanostructured materials.Deformation twinning prevails in face-centered cubic(FCC)nanocrystalline materials upon loading.In FCC structures,the<112>{111}deformation twinning is traditionally believed to nucleate and grow through layer-by-layer emission of 1/6<112>Shockley partial dislocations on consecutive{111}planes.We report that deformation twinning is able to occur in crystalline(Fe,Nb)_(23)Zr_(6)nanoparticles(NPs)that have a large Mn 23 Th 6-type FCC structure with a Zr-octahedron as a motif.Based on direct atomic-scale observations,we discover a new zero-net-strain path for the<112>{111}deformation twin-ning in FCC structures.To form a[¯1¯12]/(111)twin,for example,short(¯1¯11)planes within two adjacent(111)plane layers in the repeated three-layer sequence of(111)planes are shear deformed continuously by a shear-force dipole along the[11¯2]direction like a domino effect,whereas the other(111)plane in the repeated sequence remains intact.In addition,a loading criterion for deformation twinning of a FCC NP under uniaxial compression is proposed based on our observations.Our work here not only extends the fundamental understanding on deformation twinning in FCC structures,but also opens up studies of deformation behaviors in a class of Mn 23 Th 6-type FCC materials.展开更多
In this paper we study the existence and stability of two-dimensional discrete gap breathers in a two-dimensional diatomic face-centered square lattice consisting of alternating light and heavy atoms, with on-site pot...In this paper we study the existence and stability of two-dimensional discrete gap breathers in a two-dimensional diatomic face-centered square lattice consisting of alternating light and heavy atoms, with on-site potential and coupling potential. This study is focused on two-dimensional breathers with their frequency in the gap that separates the acoustic and optical bands of the phonon spectrum. We demonstrate the possibility of the existence of two-dimensional gap breathers by using a numerical method. Six types of two-dimensional gap breathers are obtained, i.e., symmetric, mirror-symmetric and asymmetric, whether the center of the breather is on a light or a heavy atom. The difference between one-dimensional discrete gap breathers and two-dimensional discrete gap breathers is also discussed. We use Aubry＇s theory to analyze the stability of discrete gap breathers in the two-dimensional diatomic face-centered square lattice.展开更多
This study numerically examines the heat and mass transfer characteristics of two ternary nanofluids via converging and diverg-ing channels.Furthermore,the study aims to assess two ternary nanofluids combinations to d...This study numerically examines the heat and mass transfer characteristics of two ternary nanofluids via converging and diverg-ing channels.Furthermore,the study aims to assess two ternary nanofluids combinations to determine which configuration can provide better heat and mass transfer and lower entropy production,while ensuring cost efficiency.This work bridges the gap be-tween academic research and industrial feasibility by incorporating cost analysis,entropy generation,and thermal efficiency.To compare the velocity,temperature,and concentration profiles,we examine two ternary nanofluids,i.e.,TiO_(2)+SiO_(2)+Al_(2)O_(3)/H_(2)O and TiO_(2)+SiO_(2)+Cu/H_(2)O,while considering the shape of nanoparticles.The velocity slip and Soret/Dufour effects are taken into consideration.Furthermore,regression analysis for Nusselt and Sherwood numbers of the model is carried out.The Runge-Kutta fourth-order method with shooting technique is employed to acquire the numerical solution of the governed system of ordinary differential equations.The flow pattern attributes of ternary nanofluids are meticulously examined and simulated with the fluc-tuation of flow-dominating parameters.Additionally,the influence of these parameters is demonstrated in the flow,temperature,and concentration fields.For variation in Eckert and Dufour numbers,TiO_(2)+SiO_(2)+Al_(2)O_(3)/H_(2)O has a higher temperature than TiO_(2)+SiO_(2)+Cu/H_(2)O.The results obtained indicate that the ternary nanofluid TiO_(2)+SiO_(2)+Al_(2)O_(3)/H_(2)O has a higher heat transfer rate,lesser entropy generation,greater mass transfer rate,and lower cost than that of TiO_(2)+SiO_(2)+Cu/H_(2)O ternary nanofluid.展开更多
In this paper,we examine the functions a(n)and b(n),which respectively represent the number of cubic partitions and cubic partition pairs.Our work leads to the derivation of asymptotic formulas for both a(n)and b(n).A...In this paper,we examine the functions a(n)and b(n),which respectively represent the number of cubic partitions and cubic partition pairs.Our work leads to the derivation of asymptotic formulas for both a(n)and b(n).Additionally,we establish the upper and lower bounds of these functions,factoring in the explicit error terms involved.Crucially,our findings reveal that a(n)and b(n)both satisfy several inequalities such as log-concavity,third-order Turan inequalities,and strict log-subadditivity.展开更多
The rock-salt cubic SnSe compound with multiple valleys and inherent low thermal conductivity is considered to be a promising thermoelectric compound.In this study,heterogeneous Pb atoms were strategically introduced ...The rock-salt cubic SnSe compound with multiple valleys and inherent low thermal conductivity is considered to be a promising thermoelectric compound.In this study,heterogeneous Pb atoms were strategically introduced into the lattice of cubic SnSe matrix,synergistically adjusting the thermoelectric transport properties of samples by optimizing hole carrier concentration(n)and suppressing thermal conductivity(κ_(tot)).When the doping content reached 0.08 mol,the peak power factor(PF)at 300 K increased to 20.00μW·cm^(-1)·K^(-2).The growing internal microstrain induced by the differences in atomic size strengthened the phonon scattering and effectively reduced the lattice thermal conductivity(κ_(L)).With further decoupling of the electrical and thermal transport properties,a peak thermoelectric figure of merit(ZT)of 0.82 and an average ZT of 0.42(300-750 K)were achieved in the samples doped with 0.10 mol Pb.These findings highlight the effectiveness of the selected dopants and demonstrate their synergy in improving the performance of thermoelectric materials.展开更多
基金supported by the Natural Science Foundation of Shandong Province(No.ZR2020MB049)the Shandong Laboratory of Advanced Materials and Green Manufacturing at Yantai(No.AMGM2023A07)。
文摘As an important sustainable energy source,Li-ion batteries have been widely used in mobile phones,electric vehicles,large-scale energy storage and aerospace.However,due to the inevitable safety risks of traditional liquid Li-ion batteries,the use of all-solid-state batteries to replace organic liquid electrolytes has become one of the most effective ways to solve safety problem.Solid-state electrolyte(SSE)is the core part of allsolid-state Li-ion battery,and ideal SSE has the characteristics of high ionic conductivity,wide enough electrochemical stability window,suitable mechanical strength and excellent chemical stability,the first among which is particularly an essential prerequisite.While,so far only a few SSEs exhibit the Li ionic conductivities higher than 10^(-4) S/cm at room temperature.
基金financially supported by the Program of “One Hundred Talented People” of the Chinese Academy of Sciences (JBY)the National Natural Science Foundation of China (Nos. 51871223, 51771206, and 51790482)。
文摘A<110>/2 screw dislocation is commonly dissociated into two <112>/6 Shockley partial dislocations on{111} planes in face-centered cubic metals.As the two partials are not purely screw,different mechanisms of cross-slip could take place,depending on the stacking fault energy,applied stress and tempe rature.It is crucial to classify the mechanisms of cross-slip because each mechanism possesses its own reaction path with a special activation process.In this work,molecular dynamics simulations have been performed systematically to explore the cross-slip mechanism under different stresses and temperatures in three different metals Ag,Cu and Ni that have different stacking fault energies of 17.8,44.4 and 126.8 mJ/m^2,re spectively.In Ag and Cu with low stacking fault energy,it is observed that the cross-slip mechanism of screw dislocations changes from the Fleischer obtuse angle(FLOA),to the Friedel-Escaig(FE),and then to the FL acute angle(FLAA) at low temperatures,with increasing the applied stress.However,when the temperature increases,the FE mechanism gradually becomes dominant,while the FLAA only occurs at the high stress region.In particular,the FLOA has not been observed in Ni because of its high stacking fault energy.
基金support of this work by the Program of ‘‘One Hundred Talented People’’ of the Chinese Academy of Sciences (JBY) and the National Natural Science Foundation of China (Nos. 51571198, 51771206, 51331007, 51501197 and 51401207)
文摘As a typical configuration in plastic deformations, dislocation arrays possess a large variation of the separation of the partial dislocation pairs in face-centered cubic（fcc） metals. This can be manifested conveniently by an effective stacking fault energy（SFE）. The effective SFE of dislocation arrays is described within the elastic theory of dislocations and verified by atomistic simulations. The atomistic modeling results reveal that the general formulae of the effective SFE can give a reasonably satisfactory prediction for all dislocation types, especially for edge dislocation arrays. Furthermore, the predicted variation of the effective SFE is consistent with several previous experiments, in which the measured SFE is not definite, changing with dislocation density. Our approach could provide better understandings of cross-slip and the competition between slip and twinning during plastic deformations in fcc metals.
基金the support from the National Natural Science Foundation of China(22272121,21972107)the National Key Research and Development program of China(2021YFB4001200)。
文摘Metastable nanostructured electrocatalyst with a completely different surface environment compared to conventional phase-based electrocatalyst often shows distinctive catalytic property.Although Ru-based electrocatalysts have been widely investigated toward hydrogen oxidation reaction(HOR)under alkaline electrolytes,these studies are mostly limited to conventional hexagonal-close-packed(hcp)phase,mainly arising from the lack of sufficient synthesis strategies.In this study,we report the precise synthesis of metastable binary RuW alloy with face-centered-cubic(fcc)phase.We find that the introduction of W can serve as fcc phase seeds and reduce the formation energy of metastable fcc-RuW alloy.Impressively,fcc-RuW exhibits remarkable alkaline HOR performance and stability with the activity of 0.67 mA cm_(Ru)^(-2)which is almost five and three times higher than that of hcp-Ru and commercial Pt/C,respectively,which is attributed to the optimized binding strength of adsorbed hydroxide intermediate derived from tailored electronic structure through W doping and phase engineering.Moreover,this strategy can also be applied to synthesize other metastable fcc-RuCr and fcc-RuMo alloys with enhanced HOR performances.
文摘A consistent empirical embedded-atom potential that includes a long range force was developed for fcc （face-centered cubic） metals and alloys. The proposed potential for pure metals does not require modification of the initial function form when being applied to alloy systems. The potential parameters of this model were determined by fitting lattice constant, three elastic constants, cohesive energy, and vacancy formation energies of the pure metals and the heats of solution of the binary alloys via an optimization technique. Parameters for Ag, AI, Au, Cu, Ni, Pd and Pt were obtained. The obtained parameters were used to calculate the bulk modulus, divacancy formation energy, crystal stability, stacking fault energy, vacancy migration energy, and melting point for each pure metal and the heats of formation and lattice constants for binary alloys. The predicted values were in good agreement with experimental results.
基金Funded by the Tianjin Research Program of Application Foundation and Advanced Technology(12JCYBJC32100)the Scientific Research Foundation for the Returned Overseas Chinese Scholars,State Education Ministryin part by Grants-in-Aid from the Japan Society for the Promotion of Science(JSPS)
文摘Instantaneous creep in face-centered cubic metals, 5N Al（99.999%）, 2N Al （99%） and 4N Cu （99.99%） with different grain sizes, was firstly investigated by sudden stress-change experiments at ultra- low strain rates ε ≤10-10 s-1 and temperature T 〈 0.32 Tn. The experimental results indicate that the observed instantaneous creep is strongly dependent on grain size, the concentration of impurity, and stacking fault energy. Creep in high-purity aluminum, 5N Al, with a very large grain size, d 〉 1600μm, shows non-viscous behavior, and is controlled by the recovery of dislocations in the boundary of dislocation cells. On the other hand, for 5N A1 with a small grain size, d=30μm, and low-purity aluminum, 2N A1, with d8= 25μm, creep shows viscous behavior and may be related to ＇low temperature grain boundary sliding＇. For high-purity copper, 4N Cu, with d= 40 grn and lower stacking fault energy, creep shows a non-viscous behavior, and is controlled by the recovery process of dislocations. For all of the samples, creep shows anelastic behavior.
基金Supported by the National Key Research and Development Program of China under Grant Nos 2016YFA0301003 and 2016YFA0300403the National Natural Science Foundation of China under Grant Nos 11521404,11634009,U1632102,11504230,11674222,11574202,11674226,11574201 and U1632272
文摘Surface structures and properties of Sn islands grown on superconducting substrate 2H-NbSe2（0001）are studied using low temperature scanning tunneling microscopy or spectroscopy.The pure face-centered cubic（fee）structure of Sn surface is obtained.Superconductivity is also detected on the fcc-Sn（111）surface,and the size of superconducting gap on the Sn surface is nearly the same as that on the superconducting substrate.Furthermore,phase transition occurs from fcc-Sn（111）toβ-Sn（001）by keeping the sample at room temperature for a certain time.Due to the strain relaxation on theβ-Sn islands,both the in-plane unit cell and out-of-plane structures distort,and the height of surface atoms varies periodically to form a universal ripple structure.
基金financially supported by the Natural Science Foundation of Beijing (Grant No.Z140002)
文摘Micron-scale face-centered cubic titanium phase（named as δ phase） were noticed in the re-melted zone of laser surface re-melted commercially pure titanium plate.The morphology,sub-structure,orientation and distribution of δ phase were investigated by scanning electron microscopy,electron back-scattered diffraction and transmission electron microscopy.Three kind formation processes of δ phase were put forward based on the investigation.The first one is α＇→δ transformation which takes place in single α＇grains and leads to the orientation relationship {001}δ//{0001}α＇〈 110 〉 δ//〈 112^-0 〉α＇.The second one is β→α＇＋ δ transformation which takes place at α＇/α＇interfaces and leads to the orientation relationship{001}δ//{11^-0}β〈110〉 δ//〈111〉β.The third one is another kind of β→α＇＋ δ transformation that takes place at α＇/α＇interfaces and leads to the orientation relationship{11^-1}δ//{11^-0}β〈 110 〉 δ//〈 111 〈 β.It is believed that the transformations of δ phase are stress assistant ones and in the present investigation,the phase transformation stress of β→α＇transformation acts as the assistant driving force for the formation of δ phase.
文摘Although atom configuration in crystals is precisely known thanks to imaging techniques, there is no experimental way to know the exact location of bonds or charges. Many different representations have been proposed, yet no theory to unify conceptions. The present paper describes methods to derive bonds and charge location in double-face-centered cubic crystals with 4 and 6 atoms per unit cell using two novel rules introduced in earlier works: the even-odd and the isoelectronicity rules. Both of these rules were previously applied to ions, molecules and some solids, and the even-odd rule was also tested on two covalent crystal structures: centered-cubic and single-face-centered cubic crystals. In the present study, the diamond-like structure was subjected to the isoelectronicity rule in order to derive Zinc-blende structures. Rock-salt-like crystals were derived from each other using both rules. These structures represent together more than 230 different crystals. Findings for these structures are threefold: both rules describe a very sure method to obtain valid single covalent-bonded structures;single covalent structures can be used in every case instead of the classical ionic model;covalent bonds and charges positions do not have any relation with the valence number given in the periodic table.
基金This work was supported by the Strategic Priority Research Program of Chinese Academy of Sciences （No. XDA09020402）, National Integrate Circuit Research Program of China （No. 2009ZX02023-003）, National Natural Science Foundation of China （Nos. 61076121, 61176122, 61106001, 61261160500, and 61376006）, Science and Technology Council of Shanghai （Nos. 13ZR1447200 and 13DZ2295700）. The supercomputer time was provided by the National Supercomputer Center in Tianjin, and the calculations were performed on TianHe-1 （A）.
文摘Although phase change memory technology has developed drastically in the past two decades, the cognition of the key switching materials still ignores an important member, the face-centered cubic Sb2Te3. Apart from the well-known equilibrium hexagonal Sb2Te3 crystal, we prove the metastable face-centered cubic Sb2Te3 phase does exist. Such a metastable crystal contains a large concentration of vacancies randomly occupying the cationic lattice sites. The face-centered cubic to hexagonal phase transformation of Sb2Te3, accompanied by vacancy aggregation, occurs at a quite lower temperature compared to that of Ge2Sb2Te5 alloy. We prove that the covalent-like bonds prevail in the metastable Sb2Te3 crystal, deviating from the ideal resonant features. If a proper doping technique is adopted, the metastable Sb2Te3 phase could be promising for realizing reversibly swift and low-energy phase change memory applications. Our study may offer a new insight into commercialized Ge-Sb-Te systems and help in the design of novel phase change materials to boost the performances of the phase change memorv device.
基金supported by the Ministry of Science and Technology of China(2017YFA0208200,2016YFA0204100)the National Natural Science Foundation of China(22025108,21902136)+1 种基金the China Postdoctoral Science Foundation(2020M682083)the Start-up Support from Xiamen University。
文摘Ruthenium(Ru)is one of the most promising metals for its versatility in driving a wide range of catalytic reactions.However,owing to the intrinsic preference of hexagonal close-packed(hcp)phase for bulk Ru,currently,it is still challenging to construct Ru-based nanomaterials with face-centered-cubic(fcc)phase for optimizing their performance towards potential applications.Herein,we report a facile wet-chemical method to directly create unconventional fcc-structured Ru-copper hollow urchin-like nanospheres(fcc-RuCu HUNSs)as a class of efficient pH-universal hydrogen evolution reaction(HER)electrocatalyst.Interestingly,this synthetic strategy can be expanded to prepare other fcc-Ru-based alloy nanomaterials.Significantly,the novel fcc-RuCu HUNSs exhibit superior HER performance with the overpotential of only 25,34,40,and 26 m V to reach the current density of 10 mA cm^(-2)in 0.5 M H_(2)SO_(4),0.05 M H_(2)SO_(4),0.1 M KOH,and 1 M KOH,respectively,much lower than those of hcpRuCu HUNSs and commercial Pt/C.Density functional theory(DFT)calculations further indicate that their excellent pH-universal HER performance results from the optimized adsorption free energy of H and work functions.Our work highlights the importance of phase control to design high-efficiency nanocatalysts for relevant catalytic reactions in energy conversion.
基金supported by the National Natural Science Foundation of China(Grant Nos.50301016 and 59971067)the China Postdoctoral Science Foundation(Grant No.2005037003).
文摘The maximum work principle of Bishop-Hill was developed to analyze the axisymmetric co-deformation in face-centered cubic crystals (f.c.c.) for twinning on {111} 112 and slip on {111} 110 systems. The influence of ξ , the ratio of critical re- solved shear stress for twinning to slip, on the yield stress states and corresponding active slip or/and twinning systems for orientations in the standard stereographic triangle of cubic crystal was investigated systematically. The Taylor factors and the anisotropy of yield strength for three important orientations [100], [110] and [111] in orientation space were analyzed. It is found that the yield strength asymmetry for the case of axisymmetric de- formation of tension and compression can be explained based on the microscopic theory of crystal plasticity. The concept of orientation factor for twinning ability was proposed and the deformation mechanism map in the orientation space was established for the case of axisymmetric deformation. The deformation texture formation and development of f.c.c. crystals with low stacking fault energy for axisymmetric tension can be explained qualita- tively on the basis of analyzed results.
文摘A crystal is a highly organized arrangement of atoms in a solid, wherein a unit cell is periodically repeated to form the crystal pattern. A unit cell is composed of atoms that are connected to some of their first neighbors by chemical bonds. A recent rule, entitled the even-odd rule, introduced a new way to calculate the number of covalent bonds around an atom. It states that around an uncharged atom, the number of bonds and the number of electrons have the same parity. In the case of a charged atom on the contrary, both numbers have different parity. The aim of the present paper is to challenge the even-odd rule on chemical bonds in well-known crystal structures. According to the rule, atoms are supposed to be bonded exclusively through single-covalent bonds. A distinctive criterion, only applicable to crystals, states that atoms cannot build more than 8 chemical bonds, as opposed to the classical model, where each atom in a crystal is connected to every first neighbor without limitation. Electrical charges can be assigned to specific atoms in order to compensate for extra or missing bonds. More specifically the article considers di-atomic body-centered-cubic, tetra-atomic and dodeca-atomic single-face-centered-cubic crystals. In body-centered crystals, atoms are interconnected by 8 covalent bonds. In face-centered crystal, the unit cell contains 4 or 12 atoms. For di-element crystals, the total number of bonds for both elements is found to be identical. The neutrality of the unit cell is obtained with an opposite charge on the nearest or second-nearest neighbor. To conclude, the even-odd rule is applicable to a wide number of compounds in known cubic structures and the number of chemical bonds per atom is not related to the valence of the elements in the periodic table.
基金Supported by the National Natural Science Foundation of China(12071133)Natural Science Foundation of Henan Province(252300421993)Key Scientific Research Project of Higher Education Institutions in Henan Province(25B110005)。
文摘In this paper,an adaptive cubic regularisation algorithm based on affine scaling methods(ARCBASM)is proposed for solving nonlinear equality constrained programming with nonnegative constraints on variables.From the optimality conditions of the problem,we introduce appropriate affine matrix and construct an affine scaling ARC subproblem with linearized constraints.Composite step methods and reduced Hessian methods are applied to tackle the linearized constraints.As a result,a standard unconstrained ARC subproblem is deduced and its solution can supply sufficient decrease.The fraction to the boundary rule maintains the strict feasibility(for nonnegative constraints on variables)of every iteration point.Reflection techniques are employed to prevent the iterations from approaching zero too early.Under mild assumptions,global convergence of the algorithm is analysed.Preliminary numerical results are reported.
文摘All-solid-state lithium ion batteries(ASSLIBs)have attracted much attention due to their high safety and increased energy density,which have become a substitute to conventional liquid electrolyte batteries[1].The development of high-performance solid electrolyte is the key to the development of solid-state battery technology.Solid-state electrolyte(SSE)materials should have high ionic conductivity,poor electronic conductivity,wide electrochemical window,and low electrode and electrolyte interface resistance.
文摘Twinning is found to impart favorable mechanical,physical and chemical properties to nanostructured materials.Deformation twinning prevails in face-centered cubic(FCC)nanocrystalline materials upon loading.In FCC structures,the<112>{111}deformation twinning is traditionally believed to nucleate and grow through layer-by-layer emission of 1/6<112>Shockley partial dislocations on consecutive{111}planes.We report that deformation twinning is able to occur in crystalline(Fe,Nb)_(23)Zr_(6)nanoparticles(NPs)that have a large Mn 23 Th 6-type FCC structure with a Zr-octahedron as a motif.Based on direct atomic-scale observations,we discover a new zero-net-strain path for the<112>{111}deformation twin-ning in FCC structures.To form a[¯1¯12]/(111)twin,for example,short(¯1¯11)planes within two adjacent(111)plane layers in the repeated three-layer sequence of(111)planes are shear deformed continuously by a shear-force dipole along the[11¯2]direction like a domino effect,whereas the other(111)plane in the repeated sequence remains intact.In addition,a loading criterion for deformation twinning of a FCC NP under uniaxial compression is proposed based on our observations.Our work here not only extends the fundamental understanding on deformation twinning in FCC structures,but also opens up studies of deformation behaviors in a class of Mn 23 Th 6-type FCC materials.
基金Project supported by the National Natural Science Foundation of China (Grant No 10574011)the Foundation for Researching Group by Beijing Normal University
文摘In this paper we study the existence and stability of two-dimensional discrete gap breathers in a two-dimensional diatomic face-centered square lattice consisting of alternating light and heavy atoms, with on-site potential and coupling potential. This study is focused on two-dimensional breathers with their frequency in the gap that separates the acoustic and optical bands of the phonon spectrum. We demonstrate the possibility of the existence of two-dimensional gap breathers by using a numerical method. Six types of two-dimensional gap breathers are obtained, i.e., symmetric, mirror-symmetric and asymmetric, whether the center of the breather is on a light or a heavy atom. The difference between one-dimensional discrete gap breathers and two-dimensional discrete gap breathers is also discussed. We use Aubry＇s theory to analyze the stability of discrete gap breathers in the two-dimensional diatomic face-centered square lattice.
基金supported by DST-FIST(Government of India)(Grant No.SR/FIST/MS-1/2017/13)and Seed Money Project(Grant No.DoRDC/733).
文摘This study numerically examines the heat and mass transfer characteristics of two ternary nanofluids via converging and diverg-ing channels.Furthermore,the study aims to assess two ternary nanofluids combinations to determine which configuration can provide better heat and mass transfer and lower entropy production,while ensuring cost efficiency.This work bridges the gap be-tween academic research and industrial feasibility by incorporating cost analysis,entropy generation,and thermal efficiency.To compare the velocity,temperature,and concentration profiles,we examine two ternary nanofluids,i.e.,TiO_(2)+SiO_(2)+Al_(2)O_(3)/H_(2)O and TiO_(2)+SiO_(2)+Cu/H_(2)O,while considering the shape of nanoparticles.The velocity slip and Soret/Dufour effects are taken into consideration.Furthermore,regression analysis for Nusselt and Sherwood numbers of the model is carried out.The Runge-Kutta fourth-order method with shooting technique is employed to acquire the numerical solution of the governed system of ordinary differential equations.The flow pattern attributes of ternary nanofluids are meticulously examined and simulated with the fluc-tuation of flow-dominating parameters.Additionally,the influence of these parameters is demonstrated in the flow,temperature,and concentration fields.For variation in Eckert and Dufour numbers,TiO_(2)+SiO_(2)+Al_(2)O_(3)/H_(2)O has a higher temperature than TiO_(2)+SiO_(2)+Cu/H_(2)O.The results obtained indicate that the ternary nanofluid TiO_(2)+SiO_(2)+Al_(2)O_(3)/H_(2)O has a higher heat transfer rate,lesser entropy generation,greater mass transfer rate,and lower cost than that of TiO_(2)+SiO_(2)+Cu/H_(2)O ternary nanofluid.
基金supported by the National Natural Science Foundation of China(12371327)the Natural Science Foundation of Chongqing(cstc2021jcyj-msxmX0107).
文摘In this paper,we examine the functions a(n)and b(n),which respectively represent the number of cubic partitions and cubic partition pairs.Our work leads to the derivation of asymptotic formulas for both a(n)and b(n).Additionally,we establish the upper and lower bounds of these functions,factoring in the explicit error terms involved.Crucially,our findings reveal that a(n)and b(n)both satisfy several inequalities such as log-concavity,third-order Turan inequalities,and strict log-subadditivity.
基金supported by Taishan Scholar Program of Shandong Province(No.tsqn202306225)Shandong Postdoctoral Science Foundation(SDBX2023025)+2 种基金Leader of Scientific Research Studio Program of Jinan(No.2021GXRC082)University of Jinan Disciplinary Cross-Convergence Construction Projects 2023(Nos.XKJC-202301 and XKJC-202311)Jinan City-School Integration Development Strategy Project(Nos.JNSX2023015 and JNSX2023018).
文摘The rock-salt cubic SnSe compound with multiple valleys and inherent low thermal conductivity is considered to be a promising thermoelectric compound.In this study,heterogeneous Pb atoms were strategically introduced into the lattice of cubic SnSe matrix,synergistically adjusting the thermoelectric transport properties of samples by optimizing hole carrier concentration(n)and suppressing thermal conductivity(κ_(tot)).When the doping content reached 0.08 mol,the peak power factor(PF)at 300 K increased to 20.00μW·cm^(-1)·K^(-2).The growing internal microstrain induced by the differences in atomic size strengthened the phonon scattering and effectively reduced the lattice thermal conductivity(κ_(L)).With further decoupling of the electrical and thermal transport properties,a peak thermoelectric figure of merit(ZT)of 0.82 and an average ZT of 0.42(300-750 K)were achieved in the samples doped with 0.10 mol Pb.These findings highlight the effectiveness of the selected dopants and demonstrate their synergy in improving the performance of thermoelectric materials.
