Temperature effect on nanotwinned Ni under nanoindentation using molecular dynamic simulation

Temperature effect on atomic deformation of nanotwinned Ni (nt-Ni) under localized nanoindentation is investigated in comparison with nanocrystalline Ni (nc-Ni) through molecular simulation.The nt-Ni exhibits enhanced critical load and hardness compared to nc-Ni,where perfect,stair-rod and Shockley dislocations are activated at (111),(111) and (111) slip planes in nt-Ni compared to only SSockley dislocation nucleation at (111) and (111) slip planes of nc-Ni.The nt-Ni exhibits a less significant indentation size effect in comparison with nc-Ni due to the dislocation slips hindrance of the twin boundary.The atomic deformation associated with the indentation size effect is investigated during dislocation transmission.Different from the decreasing partial slips parallel to the indenter surface in nc-Ni with increasing temperature,the temperaturedependent atomic deformation of nt-Ni is closely related to the twin boundary:from the partial slips parallel to the twin boundary (~10 K),to increased confined layer slips and decreased twin migration(300 K–600 K),to decreased confined layer slips and increased dislocation interaction of dislocation pinning and dissociation (900 K–1200 K).Dislocation density and atomic structure types through quantitative analysis are implemented to further reveal the above-mentioned dislocation motion and atomic structure alteration.Our study is helpful for understanding the temperature-dependent plasticity of twin boundary in nanotwinned materials.

Anti-carbon deposition performance of twinned HZSM-5 encapsulated Ru in the toluene alkylation with methanol

Toluene methylation with methanol to produce para-xylene has been extensively and intensively studied.However,the methanol-to-hydrocarbons(MTH)side reaction in this reaction is difficult to be inhibited,which will cause a mass of carbon deposition and cover the catalyst surface,resulting in catalyst deactivation.Here,a dual-functional Ru@HZSM-5 catalyst with high para-selectivity and low carbon deposition was prepared by encapsulating Ru metal with HZSM-5.According to catalytic performance studies,the Ru@HZSM-5 catalyst produced xylene selectivity of 98%and para-xylene selectivity of 96%.Meanwhile,we find that carbon precursors(e.g.ethylene)were very little when Ru catalyst was used,but the results of HZSM-5 catalyst were completely opposite.Ru@HZSM-5 catalyst achieves a lower carbon deposition rate of only 6%of HZSM-5.The main possible reason for this is that the initial C-C bond between methanol and the olefin is difficult to form.

Microstructural evolution of pre-twinned Mg alloy with annealing temperature and underlying boundary migration mechanism

This study investigates the variations in the microstructural characteristics of a pre-twinned Mg alloy with the temperature of the subsequent annealing treatment.To this end,a rolled AZ31 alloy is compressed to 3%plastic strain along the rolling direction(RD)to activate{10-12}twinning and is subsequently annealed at 200,250,300,350,and 400℃.Numerous{10-12}twins are formed throughout the compressed material,leading to the formation of a RD-oriented texture.At an annealing temperature of 200℃,no microstructural variations occur during annealing.As the annealing temperature increases from 250 to 400℃,the residual strain energy and remaining twin boundaries of the annealed material decrease owing to the promoted static recovery and the increased area fraction of twin-free grown grains.Consequently,an increase in the annealing temperature results in a gradual microstructural transition from a fully twinned grain structure to a completely twin-free grain structure.The microstructural evolution during annealing is predominantly governed by the movement of high-angle grain boundaries via a strain-induced boundary migration mechanism,and a few twin boundaries migrate above 350℃ because of their lower boundary energy.The boundary migration behavior and resultant microstructural evolution are discussed in detail based on the variations in boundary mobility and driving force for boundary migration with annealing temperature.

Unveiling the planar deformation mechanisms for improved formability in pre-twinned AZ31 Mg alloy sheet at warm temperature

To investigate the role of pre-twins in Mg alloy sheets during warm planar deformation, the stretch forming is conducted at 200 ℃. Results suggest the formability of the pre-twinned AZ31 Mg alloy sheet is enhanced to 11.30 mm. The mechanisms for the improved formability and the deformation behaviors during the planar stretch forming are systematically investigated based on the planar stress states. The Schmid factor for deformation mechanisms are calculated, the results reveal that planar stress states extremely affect the Schmid factor for {10-12}twinning. The detwinning is activated and the prismatic slip is enhanced in the pre-twinned sheet, especially under the planar extension stress state in the outer region. Consequently, the thickness-direction strain is accommodated better. The dynamic recrystallization(DRX) type is continuous DRX(CDRX) regardless of the planar stress state. However, the CDRX degree is greater under the planar extension stress state.Some twin lattices deviate from the perfect {10-12} twinning relation due to the planar compression stress state and the CDRX. The basal texture is weakened when the planar stress state tends to change the texture components.

The wrinkling and buckling of graphene induced by nanotwinned copper matrix:A molecular dynamics study

The three-dimensional(3D)graphene-based materials have raised significant interest due to excellent catalytic performance and unique electronic properties,while the preparation of uniform and stable 3D graphene structures remains a challenge.In this paper,using molecular dynamics simulations,we found that the nanotwinned copper(nt-Cu)matrix with small twin spacing can induce the wave-shaped wrinkling and sawtooth-shaped buckling graphene structures under uniaxial compression.The nt-Cu matrix possesses a symmetrical lattice structure for the lattice rotation with the dislocation annihilation,resulting in the transition of sandwiched graphene from 2D to 3D structures with good uniformity.The newly formed twin boundaries(TBs)in the nt-Cu matrix improve the resistance of graphene against the out-of-plane deformation so that graphene can maintain a stable wrinkling or buckling morphology in a wide strain range.These 3D texturing structures show great flexibility and their micro parameters can be controlled by applying different compressive strains.Furthermore,we propose a simple sliding method for decoupling graphene from the nt-Cu matrix without any damage.This work provides a novel strategy to induce and transfer the uniform wrinkling and buckling of graphene,which may expand the application of graphene in energy storage and catalysts.

Microstructural evolution and grain growth mechanism of pre-twinned magnesium alloy during annealing

The microstructural evolution and underlying grain growth mechanism of a{1012}-twin-containing Mg alloy during annealing are investigated through quasi in situ electron backscatter diffraction measurements of a rolled AZ31 alloy subjected to precompression along the rolling direction(RD).The precompressed material shows a partially twinned structure consisting of a twinned region and a residual matrix region,and this structure changes to an almost twin-free structure consisting of grown grains with serrated grain boundaries in twinand matrix-originated regions after annealing at 250℃ for 1 h.In addition,the average grain size almost doubles and the internal strain energy decreases significantly after annealing.These microstructural variations are induced mainly by grain growth through the strain-induced migration of high-angle grain boundaries without the movement of twin boundaries.The twinned region of the precompressed material has higher stored strain energy than the residual matrix region because the crystallographic orientation of the former region is favorable for basal slip and because of the occurrence of the dislocation transmutation reaction in the twins.For reducing the total strain energy accumulated in the precompressed material,the residual matrix region—having lower stored strain energy—preferentially grows while consuming the twinned regions formed in the surrounding grains during annealing.As a result,the area fraction of grains with a matrix texture increases whereas that of grains with a twin texture decreases after annealing.The twin texture intensity increases significantly and this texture becomes more concentrated along the RD because the highly RD oriented twins tend to grow during annealing on account of their fairly low stored strain energy.

Mechanical property and deformation mechanism of gold nanowire with non-uniform distribution of twinned boundaries:A molecular dynamics simulation study

The mechanical property and deformation mechanism of twinned gold nanowire with non-uniform distribution of twinned boundaries(TBs)are studied by the molecular dynamics(MD)method.It is found that the twin boundary spacing(TBS)has a great effect on the strength and plasticity of the nanowires with uniform distribution of TBs.And the strength enhances with the decrease of TBS,while its plasticity declines.For the nanowires with non-uniform distribution of TBs,the differences in distribution among different TBSs have little effect on the Young's modulus or strength,and the compromise in strength appears.But the differences have a remarkable effect on the plasticity of twinned gold nanowire.The twinned gold nanowire with higher local symmetry ratio has better plasticity.The initial dislocations always form in the largest TBS and the fracture always appears at or near the twin boundaries adjacent to the smallest TBS.Some simulation results are consistent with the experimental results.

Indexing Non-merohedrally Twinned Crystals by Bruker'sAPEX2 and Agilent's CrysAlis^(PRO), an Example of a Crystal Structure That Can Be Refined through Either the PLATONRoute or the ‘HKLF 5' Route, and, Simultaneous Data Collection of Two Crystals in a Tw

The first part of this report describes the data reduction of non-merohedrally twinned crystals measured on Bruker and Agilent area-detector diffractometers. The image frames of methyl-2-aminopyrazine-3-carboxylate were processed with APEX2 to furnish a set of overlapping diffraction indices that were used for solution and refinement. CrysAlisPRO was used for processing the frames of bis（diethyldicarbamato）nickel, which exists in monoclinic and tetragonal polymorphs, and in untwinned and twinned forms. In the second part, the crystal structure of [（3-formyl-4- hydroxyphenyl）methyl]triphenylphosphanium chloride was refined through the ‘HKLF 5＇（based on a combined set of diffraction indices） and PLATON（based on one set of diffraction indices） routes to give identical outcomes because the amount of overlap of the twin domains is small. For the third part, in a proof-of-concept investigation, the diffraction pattern of untwinned and twinned 4-{（E）-（4-aminophenyl）diazenyl]phenylamine was recorded simultaneously in one run; the three domains could be indexed and the crystal structure satisfactorily refined. The refinement was identical to those derived from independent measurements; the crystal structure features two independent centrosymmetric molecules, one of which is ordered and the other whole-molecule-disordered. This two-in-one run opens up the possibility that two or more crystals having different atomic compositions can be measured simultaneously if their reciprocal lattices do not overlap significantly.

Non-merohedrally Twinned Crystal Structure of the Co-crystal Ethyl 6-(2-5-(Ethoxycarbonyl)-pyridin-2-yl-1,2-dihydroxyethyl)pyridine-3-carb-oxylateethyl 6-(2-5-(Ethoxycarbonyl)pyridin-2-yl-2-hydroxyacetyl)pyridine-3-carboxylate(0.69/0.31)

The two component molecules of the co-crystal 0.69（C18H2ON206）.0.31（C18H18N2O6） lie on a center-of-inversion that exists midway along the ethylene chain connecting the two aromatic rings. The two molecules are superimposed. The crystal is also a non-morohedral twin with a minor 37.7（2）% component. The refinement of this twinned and disordered crystal structure is detailed. Crystal data： C18H19.38N2O6, monoclinic, P21/c, a = 17.1687（8）, b = 5.4389（2）, c = 9.3261（4） A, b = 95.270（5）° and V= 867.18（6） A3 at -173 ℃.

Data Collection on and Refinement of Twinned,Non-merohedrally-twinned Methyl 2-Aminopyrazine-3-carboxylate:RLATT for Indexing,and TwinRotMat for De-twinning

The procedure for collecting diffraction data at –173 °C on a twinned specimen of methyl 2-aminopyrazine-3-carboxylate by using the APEX-II software followed by de-twinning the non-merohedrally-twinned reflection data with PLATON is described. De-twinning significantly lowers the R index from 0.141 to 0.038 owing to 49% twinning. Crystal data： C6H7N3O2,monoclinic,P21/c （a = 6.3149（1）,b = 16.5274（2）,c = 6.4544（1） A,β = 95.759（1）°,V = 670.24（2） A^3）.

Electronic structure of twinned ZnS nanowires

The electronic properties of twinned ZnS nanowires （NWs） with different diameters were investigated based on first-principles calculations. The energy band structures, projected density of states and the spatial distributions of the bottom of conduction band and the top of the valence band were presented. The results show that the twinned nanowires exhibit a semiconducting character and the band gap decreases with increasing nanowire diameter due to quantum confinement effects. The valence band maximum and conduction band minimum originate mainly from the S-p and Zn-s orbitals at the core of the nanowires, respectively, which was confirmed by their spatial charge density distribution. We also found that no heterostructure is formed in the twinned ZnS NWs since the valence band maximum and conduction band minimum states are distributed along the NW axis uniformly. We suggest that the hexagonal （2H） stacking inside the cubic （3C） stacking has no effect on the electronic properties of thin ZnS NWs.

S-scheme regulated Ni_(2)P-NiS/twinned Mn_(0.5)Cd_(0.5)S hetero-homojunctions for efficient photocatalytic H_(2)evolution

Effective bulk phase and surface charge separation is critical for charge utilization during the photo-catalytic energy conversion process.In this work,the ternary Ni_(2)P-NiS/twinned Mn_(0.5)Cd_(0.5)S(T-MCS)nanohybrids were successfully constructed via combining Ni_(2)P-NiS with T-MCS solid solution for visible light photocatalytic H_(2)evolution.T-MCS is composed of zinc blende Mn_(0.5)Cd_(0.5)S(ZB-MCS)and wurtzite Mn_(0.5)Cd_(0.5)S(WZ-MCS)and those two alternatively arranged crystal phases endow T-MCS with excellent bulk phase charge separation performance for the slight energy level difference between ZB-MCS and WZ-MCS.S-scheme carriers transfer route between NiS and T-MCS can accelerate the interfacial charge separation and retain the active electrons and holes,meanwhile,co-catalyst Ni_(2)P as electron receiver and proton reduction center can further optimize the H_(2)evolution reaction kinetics based on the surface Schottky barrier effect.The above-formed homo-heterojunctions can establish multiple charge transfer channels in the bulk phase of T-MCS and interface of T-MCS and Ni_(2)P-NiS.Under the synergistic effect of twinned homojunction,S-scheme heterojunction,and Schottky barrier,the ternary Ni_(2)P-NiS/T-MCS com-posite manifested an H_(2)production rate of 122.5 mmol h^(-1)g^(-1),which was 1.33,1.24,and 2.58 times higher than those of the NiS/T-MCS(92.4 mmol h^(-1)g^(-1)),Ni_(2)P/T-MCS(98.4 mmol h^(-1)g^(-1)),and T-MCS(47.5 mmol h^(-1)g^(-1)),respectively.This work demonstrates a promising strategy to develop efficient sul-fides photocatalyst toward targeted solar-driven H_(2)evolution through homo-heterojunction engineering.

Origin and the Hardening Mechanism of Twinned Lenticular Martensite in a Fe-33Ni Alloy

The twinned substructure of lenticular martensite in a quenched Fe–33Ni alloy was studied.In contrary to the traditional viewpoint that the twinned laths come from{112}<111>deformation twins and show insignificant hardening,we demonstrate that they are actually originated from the twinned Kurdjumov Sachs(KS)variants and can give rise to 3–4 times hardening up to~420 HV(~130 HV for the starting sample).The underlying mechanisms responsible for the propensity for twinned variants and the carbon-independent hardening for Fe–Ni system were discussed.

{112}<111>Twins or Twinned Variants Induced by Martensitic Transformation?

Twinned substructure in lath martensite was induced in the interstitial free(IF)steel via a high pressure thermal cycle(heating up to 1100℃and holding for 30 min,cooling at 10℃/s to room temperature under a pressure of 4 GPa).Experimental observations and theoretical simulation confrm that the twinned substructure has the origin related to the twinned variants rather than the bcc{112}<111>twins,while extra difraction spots were caused by crystal overlapping rather than any extra phase.The diferences in crystallography and electron difraction behavior between twinned variants and{112}<111>twins were discussed in detail.

Novel twinned Al3Sc dendrites in as-casted Al-Sc alloy

Al-Sc alloys with high Sc contents are served as sputtering targets for making high-performance piezoelectric devices.The micro structure of these alloys would affect the sputtering process and the final quality of the functional devices.In this study,the microstructure in as-c as ted Al-20%Sc(in atomic ratio)alloys is characterized and the feathery Al3Sc grains with twin relationships are reported for the first time.The crystallographic features of twined structures and growth directions are quantitatively analyzed by electron backscatter diffraction(EBSD)technique.

基于Twin Builder的110kV油浸式变压器3维磁场降阶模型及损耗分析

为解决3维变压器磁场有限元仿真计算效率低的问题,提出基于本征正交分解法的磁场降阶模型与基于二次多项式的损耗响应面模型。以1台110 kV变压器为算例,首先建立了考虑绕组涡流损耗的变压器磁场仿真模型,通过仿真分析了其在额定工况下的磁场及损耗分布;其次,通过仿真试验设计获取了多组工况下的磁场与损耗数据,在Twin Builder中训练得到变压器磁场的各降阶模块;最后,搭建面向数字孪生应用的变压器3维磁场降阶模型,实现了变压器磁场损耗的快速计算与云图分布的可视化。与计算单数据相比,仿真结果考虑了涡流效应的绕组损耗在靠近端部时有明显升高,最大值分别出现在高、低压绕组两端,约为绕组中部损耗的1.3~1.65倍。基于该磁场结果建立的降阶模型在计算效率方面较全阶模型有显著提升,将实际仿真时间缩短至0.76s,可满足数字孪生应用场景下的磁场快速计算需求。

Twinned Martensitic Substructure in a Water Quenched Fe–1.0 wt%C Alloy

A Fe–1.0 wt%C alloy was quenched into water from 1100 ℃,leading to lath martensite and plate martensite of body-centered tetragonal structure.Both these two martensites have the twinned substructure that generates mirror symmetric diff raction patterns with extra diff raction spots around n/3(112).The twinned substructure has the origin from twinned martensitic variants,namely twin-related crystals separated by{110},rather than{112}<111>deformation twins.Tetragonality eff ect on the electron double diff raction of twinned variants was discussed.

基于改进Mask R-CNN的高密度砂岩颗粒的分割识别

针对高密度颗粒密度大,数量多,形态不一,且颜色相近的情况,通过传统方法对砂岩颗粒分割难度存在检测不准和漏检的不足。想要在少量样本中获取更好的效果,变得更加困难。基于上述问题提出一种基于改进Mask R-CNN的DGC-Mask R-CNN检测模型,针对少量样本、高密度砂岩颗粒的分割与识别。首先收集了128张超高分辨率的图片,每张图片有近200个砂岩颗粒实例,共26200个实例对象。为了使模型拥有更好的泛化能力,防止少量样本下的过拟合,使用Albu进行图像增强。用自监督预训练模型Barlow Twins来对砂岩颗粒的特征进行初步提取。在DGC-Mask R-CNN中,构建ResNet50模型作为骨干特征提取网络,在ResNet50的BottleNeck的C 3、C 4、C 5特征卷积层中改进传统卷积方式,使用可变形卷积神经网络(deformable convolutional neural network,DCN),并添加全局上下文建模框架(global context block,GCB)注意力机制。在上采样器的多个级联上采样模块中,结合改进的上采样算法CARAFE。实验结果表明,改进后的DGC-Mask R-CNN,使得检测与分割识别的平均精度达到88.9%和88.8%,与传统的Mask R-CNN、Cascade-Mask R-CNN、Mask Scoring R-CNN、HybridTaskCascade相比检测精度更高。在均值平均精度方面,与其他模型相比提升较为明显。将模型分割后得到的结果,进行砂岩颗粒的统计以及长短轴的计算,可实现对该部分砂岩颗粒的溯源,计算地壳运动导致的砂岩迁移的距离,进而评估地下油藏。

Seeded growth of Ti-46Al-8Nb polysynthetically twinned crystals with an ultra-high elongation

Large size polysynthetically twinned crystals of Ti-46 Al-8 Nb alloy with a parallel lamellar microstructure were successfully prepared using a Ti-43 Al-3 Si seed by our new operation.A large amount of columnar B2 phase paralleling to the growth direction was found in the final lamellar microstructure.Higher growth rate(>30 mm/h)led to the failure of seeding process.Based on these results,a new mechanism is proposed to describe the seeding process of the hypo-peritectic Ti Al alloys.The peritecticαphase is suggested to directly nucleate from the melt,and then act as nucleus for transformedαphase in the subsequentβtoαtransformation.At the higher growth rate,the appearance ofβphase secondary dendrites and homogeneous nucleation lead to the failure of seeding process.High Nb addition leads to a large amount of residualβphase,and theseβdendrites finally evolve into B2 phase.The room temperature tensile elongation was measured to be 11.9-18.5%for Ti-46 Al-8 Nb PST crystals,which is the highest ever reported value for Ti Al based alloys.

Five-fold twinned Ir-alloyed Pt nanorods with high C1 pathway selectivity for ethanol electrooxidation

Developing efficient and robust electrocatalysts toward ethanol oxidation reaction(EOR)with high C1 pathway selectivity is critical for commercialization of direct ethanol fuel cells(DEFCs).Unfortunately,current most EOR electrocatalysts suffer from rapid activity degradation and poor C1 pathway selectivity for complete oxidation of ethanol.Herein,we report a novel electrocatalyst of five-fold twinned(FFT)Ir-alloyed Pt nanorods(NRs)toward EOR.Such FFT Pt-Ir NRs bounded by five(100)facets on the sides and ten(111)facets at two ends possess high percentage of(100)facets with tensile strain.Owing to the inherent characteristics of the FFT NR and Ir alloying,the as-prepared FFT Pt-Ir NRs display excellent alkaline EOR performance with a mass activity(MA)of 4.18 A·mgPt^(-1),a specific activity(SA)of 10.22 mA·cm^(-2),and a Faraday efficiency of 61.21%for the C1 pathway,which are 6.85,5.62,and 7.70 times higher than those of a commercial Pt black,respectively.Besides,our catalyst also exhibits robust durability.The large percentage of open tensile-strained(100)facets and Ir alloying significantly promote the cleavage of C-C bonds and facilitate oxidation of the poisonous intermediates,leading to the transformation of the dominant reaction pathway for EOR from C2 to C1 pathway,and effectively suppress the deactivation of the catalyst.