Cyclic stress-strain responses and dislocation structure of copper single crystals with various tensile axes were systematically studied and compared with each other.Experimental results reveal that the evolution of m...Cyclic stress-strain responses and dislocation structure of copper single crystals with various tensile axes were systematically studied and compared with each other.Experimental results reveal that the evolution of microscopic dislocation configurations in a crystal and, accordingly,its macroscopic cyclic behaviours are closely related with its orientation.Re- markable secondary slip has been observed in some crystals with orientations well inside the crystallographic triangle, which are usually considered as single-slip ones.Their cyclio behaviours and dislocation structures at saturation are similar to those of their neighbouring multi-slip crystals.These results have constructed the experimental basis for the newly pro- posed dislocation interaction model Jor cyclic deformation of fee crystals,which will be des- cribed in the second part of this article.展开更多
A multiscale simulation has been performed to determine the effect of the cutting speed on the deformation mechanism and cutting forces in nanometric cutting of single crystal copper. The multiscale simulation model, ...A multiscale simulation has been performed to determine the effect of the cutting speed on the deformation mechanism and cutting forces in nanometric cutting of single crystal copper. The multiscale simulation model, which links the finite element method and the molecular dynamics method, captures the atomistic mechanisms during nanometric cutting from the free surface without the computational cost of full atomistic simulations. Simulation results show the material deformation mechanism of single crystal copper greatly changes when the cutting speed exceeds the material static propagation speed of plastic wave. At such a high cutting speed, the average magnitudes of tangential and normal forces increase rapidly. In addition, the variation of strain energy of work material atoms in different cutting speeds is investigated.展开更多
The title compound, [Cu(C6H4N2O4F)2(H2O)4].4(H2O) I, has been hydrothermally synthesized and structurally determined by single-crystal X-ray diffraction method. It crystallizes in monoclinic, space group P21/c w...The title compound, [Cu(C6H4N2O4F)2(H2O)4].4(H2O) I, has been hydrothermally synthesized and structurally determined by single-crystal X-ray diffraction method. It crystallizes in monoclinic, space group P21/c with a = 8.3041(17), b = 12.045(2), c = 11.077(2) A, β = 92.567(3)°, V= 1106.8(4) A^3, Mr = 581.89, Z= 2, Dc = 1.746 g/cm^3, F(000) = 598,μ(MoKa) = 1.090 mm^-1, the final R = 0.0296 and wR = 0.0806 for 3195 observed reflections with Ⅰ 〉 2σ(Ⅰ). In the centrosymmetric compound I, each Cu(Ⅱ) ion is coordinated by six O atoms from two 5-fluorouracil-1-acetate anions and four water molecules, forming a six-coordinated octahedral environment. N-H…O and O-H…O hydrogen-bonding interactions are observed in the structure, leading to the formation of a three-dimensional network.展开更多
A new three-dimensional supramolecule composed of copper-Schiff base complex, [Cu(naphdien)]Cl·H2O, where naphdien is Schiff base of 2-hydroxy-1-naphthaldehyde and diethylenetriamine, has been synthesized and d...A new three-dimensional supramolecule composed of copper-Schiff base complex, [Cu(naphdien)]Cl·H2O, where naphdien is Schiff base of 2-hydroxy-1-naphthaldehyde and diethylenetriamine, has been synthesized and determined by single-crystal X-ray diffraction. It belongs to the monoclinic system, space group P21/c, with a = 7.3490(15), b = 7.0847(16), c = 30.845(3)A, β= 95.33(3)°, V = 1599.0(5)A3, Z = 4, C15 H20ClCuN3O2, Mr = 373.33, De = 1.551 g/cm3, μ = 1.543 mm^-1, F(000) = 772, R = 0.0536 and wR = 0.0927 for 2788 unique reflections with 1659 observed ones (I 〉2σ(I)). In the crystal structure, mononuclear units [Cu(naphdien)]Cl·H2O are linked into a two-dimensional framework via strong hydrogen bonds, and extended into a three-dimensional supramolecular structure through π-π stacking interactions.展开更多
The stress-strain behavior and copper are studied by the molecular dynamics incipient yield surface of nanoporous single crystal (MD) method. The problem is modeled by a periodic unit cell subject to multi-axial loa...The stress-strain behavior and copper are studied by the molecular dynamics incipient yield surface of nanoporous single crystal (MD) method. The problem is modeled by a periodic unit cell subject to multi-axial loading. The loading induced defect evolution is explored. The incipient yield surfaces are found to be tension-compression asymmetric. For a given void volume fraction, apparent size effects in the yield surface are predicted: the smaller behaves stronger. The evolution pattern of defects (i.e., dislocation and stacking faults) is insensitive to the model size and void volume fraction. However, it is loading path dependent. Squared prismatic dislocation loops dominate the incipient yielding under hydrostatic tension while stacking-faults are the primary defects for hydrostatic compression and uniaxial tension/compression.展开更多
A dinuclear copper(Ⅱ) complex,[Cu2(HL)2(H2O)6] 1(H3L = 2,4,6-tri(3-carboxy-phenylthio)-1,3,5-triazine),was synthesized hydrothermally and characterized by single-crystal X-ray diffraction,IR and thermal ana...A dinuclear copper(Ⅱ) complex,[Cu2(HL)2(H2O)6] 1(H3L = 2,4,6-tri(3-carboxy-phenylthio)-1,3,5-triazine),was synthesized hydrothermally and characterized by single-crystal X-ray diffraction,IR and thermal analysis.Single-crystal X-ray diffraction reveals that complex 1 is a dinuclear copper(Ⅱ) complex,which is further extended to a 3D network by weak interactions such as O…H-O hydrogen bonds and noncovalent S...S interactions.The crystal of compound 1 belongs to monoclinic,space group C2/c,with a = 50.15(2),b = 6.789(3),c =15.667(8) ,β = 90.588(9)o,V = 5334(4) 3,Z = 4,C48H38Cu2N6O18S6,Mr = 1306.28,Dc = 1.627 g/cm3,F(000) = 2664,Rint = 0.0631,T = 293(2) K,μ = 1.112 mm-1,the final R = 0.0661 and wR = 0.1850 for 3782 observed reflections with I 2σ(I).展开更多
The relationships between the surface quality of a single crystal copper ingot and the process parameters of heated mould continuous casting method were studied experimentally using our own design of horizontal heated...The relationships between the surface quality of a single crystal copper ingot and the process parameters of heated mould continuous casting method were studied experimentally using our own design of horizontal heated mould continuous casting apparatus, and the mechanism by which process parameters affect the surface quality of a single crystal copper ingot is analyzed in the present paper. The results show that the process parameters affect the surface quality of a pure copper ingot by affecting the position of the liquid-solid interface in the mould. The position of the liquid-solid interface in the mould must be controlled carefully within an appropriate range, which is determined through a series of experiments, in order to gain a single crystal copper ingot with good surface quality.展开更多
A new ternary copper(Ⅱ) complex, [C43H27Cu2N7O5][C14H6CuN2O8]'6.5H2O, has been synthesized by the reaction of copper sulfate, 2,6-pyridinedicarboxylic acid and 1,10- phenanthroline (phen), and characterized by e...A new ternary copper(Ⅱ) complex, [C43H27Cu2N7O5][C14H6CuN2O8]'6.5H2O, has been synthesized by the reaction of copper sulfate, 2,6-pyridinedicarboxylic acid and 1,10- phenanthroline (phen), and characterized by elemental analysis, IR, UV and X-ray single-crystal diffraction. It crystallizes in triclinic, space group P1, with a = 14.379(5), b = 15.510(5), c = 15.835(6) A, a = 78.567(6), β = 63.594(6), y = 81.287(6)°, V= 3092.1(19) A3, C57H46Cn3N9O19.5, Mr = 1359.54, Z = 2, Dc = 1.446 Mg/m3, λ(MoKa) = 0.71073 A,μ = 1.101 mm^-1, F(000) = 1362, S = 1.071, the final R = 0.0718 and wR = 0.11960 for 10705 observer reflections (I 〉 2σ(I)). The structure unit of the title complex consisfs of a mononuclear part and a di-nuclear part, and the three copper ions show three coordination modes. Each 6-coordinated geometry of the Cu atom is a distorted octahedral coordination geometry. The 3D supramolecular system is formed by the hydrogen bond O-H-O and π-π stacking interaction between neighboring single cells. The antibacterial activity of the title complex is also studied.展开更多
To obtain advanced quality pure copper, the microstructure of solidified copper was optimized by imposing electric pulse on liquid copper in this study. Experiments were performed to determine the effect of electric p...To obtain advanced quality pure copper, the microstructure of solidified copper was optimized by imposing electric pulse on liquid copper in this study. Experiments were performed to determine the effect of electric pulse voltage, arrangement mode of electrodes, and energy input on the microstructure of solidified copper. The results show that, when the energy input of electric pulse is bigger than 28.95 kJ per ton copper, the percent of fine grains increases noticeably with the increase of energy input; but when the energy input of electric pulse is smaller than 28.95 kJ per ton copper, the percent of fine grains decreases with the increase of energy input. The influence order of above factors on grain refinement is electric pulse voltage 〉 arrangement mode of electrodes 〉 energy input. According to the above experimental results, the optimum process conditions are chosen as the voltage being 400 V and the energy input greater than 28.95 kJ per ton copper. Meanwhile, the best arrangement mode of electrodes should be that, one electrode is immerged in the middle of liquid copper in the crystallizer, and the other is connected to the inner wall of the crystallizer, which is divided into two electrode poles for the symmetrical electric field distribution.展开更多
The title compound [Cu(bix)2(NO3)z·H2P]n 1 (bix = 1,4-bis(imidazole-1-ylme-thyl) benzene) has been synthesized by hydrothermal method. Its crystal structure is of monoclinic, space group P1^- with a = 8.3...The title compound [Cu(bix)2(NO3)z·H2P]n 1 (bix = 1,4-bis(imidazole-1-ylme-thyl) benzene) has been synthesized by hydrothermal method. Its crystal structure is of monoclinic, space group P1^- with a = 8.3075(13), b = 9.4725(13), c = 10.0192(13) A, α = 91.088(4), β = 104.063(6), γ = 101.88(1), V = 746.5(3) A^3, Z = 1, C28H30N10O7Cu1, Mr = 682.16, Dc = 1.518 g/cm^3, μ = 0.796 mm^-1, F(000) = 353, the final R = 0.0535 and wR = 0.0996 for 2921 observed reflections with I 〉 2σ(I). Each bix ligand binds two Cu(Ⅱ) ions to form a 2-D(4,4) square grid layer, which is connected by hydrogen bonds showing large channels occupied by solvated water molecules and nitrate anions.展开更多
The mononuclear copper(Ⅱ) complex [Cu(L)(2-AP)] 1 and binuclear copper(Ⅱ) complex [Cu(L)(py)]2 2 (L = C10H11O5NS, taurine o-vanillin, py = prydine, 2-AP = 2-aminopyridine) with mixed ligand have been s...The mononuclear copper(Ⅱ) complex [Cu(L)(2-AP)] 1 and binuclear copper(Ⅱ) complex [Cu(L)(py)]2 2 (L = C10H11O5NS, taurine o-vanillin, py = prydine, 2-AP = 2-aminopyridine) with mixed ligand have been synthesized and characterized by X-ray diffraction method. Crystal data for 1: orthorhombic, space group Pbca with a = 11.921(4), b = 15.816(6), c = 17.076(6) A, V= 3219.7(19) A^3, C15H17CuN3O5S, Z = 8, Mr = 414.92, De = 1.712 g/cm^3,μ(MoKα) = 1.520 mm^-1, F(000) = 1704, the final R = 0.0300 and wR = 0.0705 for 2840 observed reflections with I 〉 2σ(I); and crystal data for 2: monoclinic, space group P21/c with a = 7.929(3), b = 17.038(5), c = 11.734(4) A, β = 98.162(6)°, V = 1569.1(9) A^3, C15H16CuN2O5S, Z = 4, Mr = 399.90, Dc = 1.693 g/cm^3, F(000) = 820,μ(MoKα) = 1.554 mm^-1, the final R = 0.0351 and wR = 0.0848 for 2767 observed reflections (I 〉 2σ(I)). The molecular structure of complex 1 consists of one tetra-coordinated Cu(Ⅱ) atom generating a slightly distorted square plane, and a one-dimensional chain structure is formed by intermolecular hydrogen bonds. Complex 2 consists of a diphenolic hydroxyl O-bridged binuclear copper(Ⅱ) structure. The crystal structures of complexes 1 and 2 reveal that the coordinate copper centers are bound to both nitrogen and oxygen atom donors. The usual N,O-trans arrangement of ligands is observed in both cases.展开更多
Two novel copper complexes with methyl or trifluoro-substituted mono-β-diiminato ligands and one acetoxyl anion were synthesized and characterized by IR spectroscopy and elemental analysis for the first time. The str...Two novel copper complexes with methyl or trifluoro-substituted mono-β-diiminato ligands and one acetoxyl anion were synthesized and characterized by IR spectroscopy and elemental analysis for the first time. The structure of complex 2 bearing trifluoro substituents was further confirmed by single-crystal X-ray diffraction. The crystal belongs to the triclinic system, space group P1 with a = 7.377(4), b = 11.727(6), c = 12.913(7) ?, α = 116.569(6), β = 98.829(7), γ = 96.520(6)°, V = 966.2(8) ?3, Z = 2, Mr = 479.86, Dc = 1.649 g/cm3, F(000) = 482, μ = 1.205 mm-1, the final R = 0.0370 and w R = 0.0903 for 3430 observed reflections with I 〉 2σ(I). These mono-β-diiminato copper complexes can effectively catalyze methacrylate(MA) polymerization when activated by MMAO. The introduction of fluoro groups into the N-aryl ring of β-diiminato ligands can greatly increase the catalytic activity of copper complexes as well as the molecular weight of PMA.展开更多
A new copper(Ⅱ) complex with formula CuL(py), where L^2- is the dianion of 2,4-dihydroxybenzylidene benzoylhydrazone, has been synthesized and characterized by IR spectra and single-crystal X-ray diffraction meth...A new copper(Ⅱ) complex with formula CuL(py), where L^2- is the dianion of 2,4-dihydroxybenzylidene benzoylhydrazone, has been synthesized and characterized by IR spectra and single-crystal X-ray diffraction method. The crystal belongs to monoclinic, space group P2 1/c with a=0.9630(4), b=1.4808(6), c=1.2320(5) nm, β=104.969(6)°, V=1.6973(Ⅱ) nm^3, Z=4, Dc=1.553 g/cm^3,μ(MoKa)=1.311 mm^-1, F(000)=812, R=0.0694 and wR=0.1727 for 1511 observed reflections (I〉2σ(I)). The crystal structure analysis indicates that the copper(Ⅱ) ion lies in a distorted square-planar environment composed of two oxygen atoms, one nitrogen atom from the tridentate acylhydrazone Schiff base ligand L^2- and one nitrogen atom from the pyridine ligand. Two adjacent molecules are connected via weak Cu…O bonding interactions to form dimers, which are further linked to generate a two-dimensional layer structure via interdimeric hydrogen bonds.展开更多
A new copper complex 2{Cu(C10H8N2)[C8H11O2(COO)](H2O)3}·(H2O)5 with bicycle[2.2.1]hept-2-en-5,6-dicarboxylic acid(H2L) [C7H8(COOH)2], basic copper carbonate and 2,2'-bipyridine has been synthesized i...A new copper complex 2{Cu(C10H8N2)[C8H11O2(COO)](H2O)3}·(H2O)5 with bicycle[2.2.1]hept-2-en-5,6-dicarboxylic acid(H2L) [C7H8(COOH)2], basic copper carbonate and 2,2'-bipyridine has been synthesized in the mixed solvents of methanol and water. It crystallizes in the triclinic system, space group P1, with a = 7.4626(5), b = 11.9779(8), c = 12.9841(8)A, α = 109.7040(10), β = 98.7550(10), γ = 90.6240(10)°, V = 1077.50(12)A3, Dc = 1.538 g/cm^3, Z = 1, F(000) = 520, GOOF = 1.065, R = 0.0360 and wR = 0.0950. The copper ion is coordinated with four oxygen atoms from one H2 L molecule and three water molecules together with two nitrogen atoms from the 2,2'-bipyridine molecule, forming a distorted octahedral coordination geometry. The thermal stability and electrochemical properties were also studied.展开更多
A new copper(II) complex Cu2(L)a(2,2'-bipy)2(H2O)2 (1) has been synthesized with 2-benzoylbenzoic acid (HL) and 2,2'-bipyridin as ligands. The crystal belongs to a monoclinic system with space group Cc, ...A new copper(II) complex Cu2(L)a(2,2'-bipy)2(H2O)2 (1) has been synthesized with 2-benzoylbenzoic acid (HL) and 2,2'-bipyridin as ligands. The crystal belongs to a monoclinic system with space group Cc, a = 13.9979(II), b = 15.9888(13), c = 30.306(3) A, β = 100.8700(10)°, V= 6661.1(10) A3, Dc= 1.372 g/cm3, Z = 8, F(000) = 2840, the final GOOF = 1.018, R= 0.0685, and wR= 0.1731. There are two mononuclear Cu(L)2(2,2'-bipy)(H20) units in the crystal of 1. Each Cu(II) cation is coordinated by five atoms. The magnetic and fluorescent properties of 1 were studied. The results show that 1 exhibits weak paramagnetism, and when the excitation wavelength is at 616 nm, it has an intense fluorescent emission band around 482 nm.展开更多
A copper(Ⅱ) complex [LCu2Cl4]n was synthesized by a new bis-Schiff base ligand containing quinoline unit, 1,4-bis[2-(4-fluorophenyl)iminomethyl-8-quinolinoxy]butane(L). X-ray crystal structure shows that it is ...A copper(Ⅱ) complex [LCu2Cl4]n was synthesized by a new bis-Schiff base ligand containing quinoline unit, 1,4-bis[2-(4-fluorophenyl)iminomethyl-8-quinolinoxy]butane(L). X-ray crystal structure shows that it is a binuclear complex, and the crystal belongs to the triclinic system, space group P1, with a = 9.387(2), b = 9.968(2), c = 10.291(2) ?, α = 87.532(3), β = 63.762(2), γ = 86.628(3)o, V = 862.1(3) ?^3, Z = 1, Dc = 1.640 Mg/m^3, F(000) = 428, R = 0.0416 and wR = 0.1141. Each Cu(Ⅱ) metal ion coordinates with a quinoline N atom, an imine N atom, an ether oxygen atom and three chlorides, forming a distorted six-coordinated octahedronal structure. Each copper(Ⅱ) complexation unit links with one of the adjacent ligand copper complexation units through the chlorido bridging groups, thus generating an infinite one-dimensional chain structure. Such 1D chains further construct a 2D network structure by π-π stacking interactions.展开更多
A new complex [Cu(phen)3][(C6H4)2C(OH)COO]2·6H2O was prepared by selfassembly of benzilic acid, 1,10-phenanthroline (phen), and copper perchlorate. It crystallizes in triclinic, space group P1-, with a = ...A new complex [Cu(phen)3][(C6H4)2C(OH)COO]2·6H2O was prepared by selfassembly of benzilic acid, 1,10-phenanthroline (phen), and copper perchlorate. It crystallizes in triclinic, space group P1-, with a = 1.14661(17), b = 1.6455(2), c = 1.6457(2) nm, α= 74.779(2), β = 74.904(3), γ = 84.424(3)°, V = 2.8914(7) nm^3, Dc = 1.340 g/cm^3, Z = 2, F(000) = 1218, GOOF = 1.018, the final R = 0.0643 and wR= 0.1633. The crystal structure shows that the copper ion is coordinated with six nitrogen atoms from six 1,10-phenanthroline molecules, forming a distorted octahedral coordination geometry.展开更多
With the means of electron backscattered diffraction(EBSD),mechanical properties test and digital eddy current metal conductivity,the single crystal copper cold-welded joint was tested and analyzed,the structure chang...With the means of electron backscattered diffraction(EBSD),mechanical properties test and digital eddy current metal conductivity,the single crystal copper cold-welded joint was tested and analyzed,the structure change of cold-welded joint and the effect of heat treating on the structure and property of cold-welded joint were discussed.The results show that:The deformation area of the single crystal copper cold welded joint is broken,the crystalline grain at the interface of the joint is refined,and the single crystal structure is still maintained in the base metal area.The hardness of the deformation area increases greatly,the conductivity of the joint does not change much,and the tensile strength of the joint reaches about 70%of that of the base metal.At the interface of the heat treating joint,the single crystal structure of the deformation area and the base metal area are destroyed,and the grains grow up at the interface and the orientation is different.The hardness of the joint interface is much lower than that of the non-heat treating joint,the electrical conductivity of the joint is good,and the tensile strength of the joint is higher than that of the base metal.展开更多
A novel mononuclear copper(Ⅱ) complex [Cu(bbmc)Cl_2]·DMF,where bbmc is 1,1-bis(1H-benzoimidazol-2-ylmethyl)cyclohexane,was synthesized and characterized by X-ray single-crystal structure analysis.The compl...A novel mononuclear copper(Ⅱ) complex [Cu(bbmc)Cl_2]·DMF,where bbmc is 1,1-bis(1H-benzoimidazol-2-ylmethyl)cyclohexane,was synthesized and characterized by X-ray single-crystal structure analysis.The complex crystallizes in triclinic,space group P1 with a = 9.1088(5),b = 11.0075(4),c = 14.2326(6)A,α = 97.188(3),β = 96.394(4),γ = 111.430(4)°,V = 1298.73(10) A^3,Z = 2,D_c = 1.409 g/cm^3,μ(Mo Kα) = 1.074 mm^-1,F(000) = 572,S = 1.078,R = 0.0381 and w R = 0.0876 for 5593 observed reflections with I 〉 2σ(I).The central Cu(Ⅱ) ion adopts a distorted tetrahedral geometry coordinated by two nitrogen atoms of the ligand and two chloride ions.The complex showed its thermal decomposition temperature up to 226 ℃ and exhibited an irreversible one-electron transfer process involving Cu^Ⅱ/Cu^I couple.展开更多
文摘Cyclic stress-strain responses and dislocation structure of copper single crystals with various tensile axes were systematically studied and compared with each other.Experimental results reveal that the evolution of microscopic dislocation configurations in a crystal and, accordingly,its macroscopic cyclic behaviours are closely related with its orientation.Re- markable secondary slip has been observed in some crystals with orientations well inside the crystallographic triangle, which are usually considered as single-slip ones.Their cyclio behaviours and dislocation structures at saturation are similar to those of their neighbouring multi-slip crystals.These results have constructed the experimental basis for the newly pro- posed dislocation interaction model Jor cyclic deformation of fee crystals,which will be des- cribed in the second part of this article.
基金supported by National Natural Science Foundation of China(Nos.50675050 and 50705023)Outstanding Youth Science Foundation of Hei-longjiang Province (No.JC200614)
文摘A multiscale simulation has been performed to determine the effect of the cutting speed on the deformation mechanism and cutting forces in nanometric cutting of single crystal copper. The multiscale simulation model, which links the finite element method and the molecular dynamics method, captures the atomistic mechanisms during nanometric cutting from the free surface without the computational cost of full atomistic simulations. Simulation results show the material deformation mechanism of single crystal copper greatly changes when the cutting speed exceeds the material static propagation speed of plastic wave. At such a high cutting speed, the average magnitudes of tangential and normal forces increase rapidly. In addition, the variation of strain energy of work material atoms in different cutting speeds is investigated.
基金This work was supported by the National Natural Science Foundation of China (No. 20571057)
文摘The title compound, [Cu(C6H4N2O4F)2(H2O)4].4(H2O) I, has been hydrothermally synthesized and structurally determined by single-crystal X-ray diffraction method. It crystallizes in monoclinic, space group P21/c with a = 8.3041(17), b = 12.045(2), c = 11.077(2) A, β = 92.567(3)°, V= 1106.8(4) A^3, Mr = 581.89, Z= 2, Dc = 1.746 g/cm^3, F(000) = 598,μ(MoKa) = 1.090 mm^-1, the final R = 0.0296 and wR = 0.0806 for 3195 observed reflections with Ⅰ 〉 2σ(Ⅰ). In the centrosymmetric compound I, each Cu(Ⅱ) ion is coordinated by six O atoms from two 5-fluorouracil-1-acetate anions and four water molecules, forming a six-coordinated octahedral environment. N-H…O and O-H…O hydrogen-bonding interactions are observed in the structure, leading to the formation of a three-dimensional network.
基金This work was supported by the National Natural Science Foundation of China (Nos. 20671011, 20331010, 90406002 and 90406024)the 111 Project (B07012) and Key Laboratory of Structural Chemistry Foundation (No. 060017)
文摘A new three-dimensional supramolecule composed of copper-Schiff base complex, [Cu(naphdien)]Cl·H2O, where naphdien is Schiff base of 2-hydroxy-1-naphthaldehyde and diethylenetriamine, has been synthesized and determined by single-crystal X-ray diffraction. It belongs to the monoclinic system, space group P21/c, with a = 7.3490(15), b = 7.0847(16), c = 30.845(3)A, β= 95.33(3)°, V = 1599.0(5)A3, Z = 4, C15 H20ClCuN3O2, Mr = 373.33, De = 1.551 g/cm3, μ = 1.543 mm^-1, F(000) = 772, R = 0.0536 and wR = 0.0927 for 2788 unique reflections with 1659 observed ones (I 〉2σ(I)). In the crystal structure, mononuclear units [Cu(naphdien)]Cl·H2O are linked into a two-dimensional framework via strong hydrogen bonds, and extended into a three-dimensional supramolecular structure through π-π stacking interactions.
基金supported by the National Natural Science Foundation of China (Nos10425210 and 10832002)the National Basic Research Program of China (No2006CB601202)the National High Technology Research and Development Program of China (No2006AA03Z519)
文摘The stress-strain behavior and copper are studied by the molecular dynamics incipient yield surface of nanoporous single crystal (MD) method. The problem is modeled by a periodic unit cell subject to multi-axial loading. The loading induced defect evolution is explored. The incipient yield surfaces are found to be tension-compression asymmetric. For a given void volume fraction, apparent size effects in the yield surface are predicted: the smaller behaves stronger. The evolution pattern of defects (i.e., dislocation and stacking faults) is insensitive to the model size and void volume fraction. However, it is loading path dependent. Squared prismatic dislocation loops dominate the incipient yielding under hydrostatic tension while stacking-faults are the primary defects for hydrostatic compression and uniaxial tension/compression.
基金supported by grants from the 973 Program (2007CB815301)the National Science Foundation of China (21073192,20733003, 20871114 and 20801055)+1 种基金the Science Foundation of CAS (KJCX2-YW-H20)Fujian Province (2009HZ0006-1,2006L2005)
文摘A dinuclear copper(Ⅱ) complex,[Cu2(HL)2(H2O)6] 1(H3L = 2,4,6-tri(3-carboxy-phenylthio)-1,3,5-triazine),was synthesized hydrothermally and characterized by single-crystal X-ray diffraction,IR and thermal analysis.Single-crystal X-ray diffraction reveals that complex 1 is a dinuclear copper(Ⅱ) complex,which is further extended to a 3D network by weak interactions such as O…H-O hydrogen bonds and noncovalent S...S interactions.The crystal of compound 1 belongs to monoclinic,space group C2/c,with a = 50.15(2),b = 6.789(3),c =15.667(8) ,β = 90.588(9)o,V = 5334(4) 3,Z = 4,C48H38Cu2N6O18S6,Mr = 1306.28,Dc = 1.627 g/cm3,F(000) = 2664,Rint = 0.0631,T = 293(2) K,μ = 1.112 mm-1,the final R = 0.0661 and wR = 0.1850 for 3782 observed reflections with I 2σ(I).
文摘The relationships between the surface quality of a single crystal copper ingot and the process parameters of heated mould continuous casting method were studied experimentally using our own design of horizontal heated mould continuous casting apparatus, and the mechanism by which process parameters affect the surface quality of a single crystal copper ingot is analyzed in the present paper. The results show that the process parameters affect the surface quality of a pure copper ingot by affecting the position of the liquid-solid interface in the mould. The position of the liquid-solid interface in the mould must be controlled carefully within an appropriate range, which is determined through a series of experiments, in order to gain a single crystal copper ingot with good surface quality.
文摘A new ternary copper(Ⅱ) complex, [C43H27Cu2N7O5][C14H6CuN2O8]'6.5H2O, has been synthesized by the reaction of copper sulfate, 2,6-pyridinedicarboxylic acid and 1,10- phenanthroline (phen), and characterized by elemental analysis, IR, UV and X-ray single-crystal diffraction. It crystallizes in triclinic, space group P1, with a = 14.379(5), b = 15.510(5), c = 15.835(6) A, a = 78.567(6), β = 63.594(6), y = 81.287(6)°, V= 3092.1(19) A3, C57H46Cn3N9O19.5, Mr = 1359.54, Z = 2, Dc = 1.446 Mg/m3, λ(MoKa) = 0.71073 A,μ = 1.101 mm^-1, F(000) = 1362, S = 1.071, the final R = 0.0718 and wR = 0.11960 for 10705 observer reflections (I 〉 2σ(I)). The structure unit of the title complex consisfs of a mononuclear part and a di-nuclear part, and the three copper ions show three coordination modes. Each 6-coordinated geometry of the Cu atom is a distorted octahedral coordination geometry. The 3D supramolecular system is formed by the hydrogen bond O-H-O and π-π stacking interaction between neighboring single cells. The antibacterial activity of the title complex is also studied.
文摘To obtain advanced quality pure copper, the microstructure of solidified copper was optimized by imposing electric pulse on liquid copper in this study. Experiments were performed to determine the effect of electric pulse voltage, arrangement mode of electrodes, and energy input on the microstructure of solidified copper. The results show that, when the energy input of electric pulse is bigger than 28.95 kJ per ton copper, the percent of fine grains increases noticeably with the increase of energy input; but when the energy input of electric pulse is smaller than 28.95 kJ per ton copper, the percent of fine grains decreases with the increase of energy input. The influence order of above factors on grain refinement is electric pulse voltage 〉 arrangement mode of electrodes 〉 energy input. According to the above experimental results, the optimum process conditions are chosen as the voltage being 400 V and the energy input greater than 28.95 kJ per ton copper. Meanwhile, the best arrangement mode of electrodes should be that, one electrode is immerged in the middle of liquid copper in the crystallizer, and the other is connected to the inner wall of the crystallizer, which is divided into two electrode poles for the symmetrical electric field distribution.
文摘The title compound [Cu(bix)2(NO3)z·H2P]n 1 (bix = 1,4-bis(imidazole-1-ylme-thyl) benzene) has been synthesized by hydrothermal method. Its crystal structure is of monoclinic, space group P1^- with a = 8.3075(13), b = 9.4725(13), c = 10.0192(13) A, α = 91.088(4), β = 104.063(6), γ = 101.88(1), V = 746.5(3) A^3, Z = 1, C28H30N10O7Cu1, Mr = 682.16, Dc = 1.518 g/cm^3, μ = 0.796 mm^-1, F(000) = 353, the final R = 0.0535 and wR = 0.0996 for 2921 observed reflections with I 〉 2σ(I). Each bix ligand binds two Cu(Ⅱ) ions to form a 2-D(4,4) square grid layer, which is connected by hydrogen bonds showing large channels occupied by solvated water molecules and nitrate anions.
基金This work was supported by the Scientific Research Common Program of Beijing Municipal Commission of Education (KM20051028005)
文摘The mononuclear copper(Ⅱ) complex [Cu(L)(2-AP)] 1 and binuclear copper(Ⅱ) complex [Cu(L)(py)]2 2 (L = C10H11O5NS, taurine o-vanillin, py = prydine, 2-AP = 2-aminopyridine) with mixed ligand have been synthesized and characterized by X-ray diffraction method. Crystal data for 1: orthorhombic, space group Pbca with a = 11.921(4), b = 15.816(6), c = 17.076(6) A, V= 3219.7(19) A^3, C15H17CuN3O5S, Z = 8, Mr = 414.92, De = 1.712 g/cm^3,μ(MoKα) = 1.520 mm^-1, F(000) = 1704, the final R = 0.0300 and wR = 0.0705 for 2840 observed reflections with I 〉 2σ(I); and crystal data for 2: monoclinic, space group P21/c with a = 7.929(3), b = 17.038(5), c = 11.734(4) A, β = 98.162(6)°, V = 1569.1(9) A^3, C15H16CuN2O5S, Z = 4, Mr = 399.90, Dc = 1.693 g/cm^3, F(000) = 820,μ(MoKα) = 1.554 mm^-1, the final R = 0.0351 and wR = 0.0848 for 2767 observed reflections (I 〉 2σ(I)). The molecular structure of complex 1 consists of one tetra-coordinated Cu(Ⅱ) atom generating a slightly distorted square plane, and a one-dimensional chain structure is formed by intermolecular hydrogen bonds. Complex 2 consists of a diphenolic hydroxyl O-bridged binuclear copper(Ⅱ) structure. The crystal structures of complexes 1 and 2 reveal that the coordinate copper centers are bound to both nitrogen and oxygen atom donors. The usual N,O-trans arrangement of ligands is observed in both cases.
基金Supported by the National Natural Science Foundation of China(21172269)the Applied Fundamental Research Project of Wuhan City(2015011701011598)
文摘Two novel copper complexes with methyl or trifluoro-substituted mono-β-diiminato ligands and one acetoxyl anion were synthesized and characterized by IR spectroscopy and elemental analysis for the first time. The structure of complex 2 bearing trifluoro substituents was further confirmed by single-crystal X-ray diffraction. The crystal belongs to the triclinic system, space group P1 with a = 7.377(4), b = 11.727(6), c = 12.913(7) ?, α = 116.569(6), β = 98.829(7), γ = 96.520(6)°, V = 966.2(8) ?3, Z = 2, Mr = 479.86, Dc = 1.649 g/cm3, F(000) = 482, μ = 1.205 mm-1, the final R = 0.0370 and w R = 0.0903 for 3430 observed reflections with I 〉 2σ(I). These mono-β-diiminato copper complexes can effectively catalyze methacrylate(MA) polymerization when activated by MMAO. The introduction of fluoro groups into the N-aryl ring of β-diiminato ligands can greatly increase the catalytic activity of copper complexes as well as the molecular weight of PMA.
文摘A new copper(Ⅱ) complex with formula CuL(py), where L^2- is the dianion of 2,4-dihydroxybenzylidene benzoylhydrazone, has been synthesized and characterized by IR spectra and single-crystal X-ray diffraction method. The crystal belongs to monoclinic, space group P2 1/c with a=0.9630(4), b=1.4808(6), c=1.2320(5) nm, β=104.969(6)°, V=1.6973(Ⅱ) nm^3, Z=4, Dc=1.553 g/cm^3,μ(MoKa)=1.311 mm^-1, F(000)=812, R=0.0694 and wR=0.1727 for 1511 observed reflections (I〉2σ(I)). The crystal structure analysis indicates that the copper(Ⅱ) ion lies in a distorted square-planar environment composed of two oxygen atoms, one nitrogen atom from the tridentate acylhydrazone Schiff base ligand L^2- and one nitrogen atom from the pyridine ligand. Two adjacent molecules are connected via weak Cu…O bonding interactions to form dimers, which are further linked to generate a two-dimensional layer structure via interdimeric hydrogen bonds.
基金Supported by the Natural Science Foundation of Hunan Province(No.11JJ9006)Key Project of Science and Technology Plan of Hunan Province(2012FJ2002)the Construct Program of the Key Discipline in Hunan Province
文摘A new copper complex 2{Cu(C10H8N2)[C8H11O2(COO)](H2O)3}·(H2O)5 with bicycle[2.2.1]hept-2-en-5,6-dicarboxylic acid(H2L) [C7H8(COOH)2], basic copper carbonate and 2,2'-bipyridine has been synthesized in the mixed solvents of methanol and water. It crystallizes in the triclinic system, space group P1, with a = 7.4626(5), b = 11.9779(8), c = 12.9841(8)A, α = 109.7040(10), β = 98.7550(10), γ = 90.6240(10)°, V = 1077.50(12)A3, Dc = 1.538 g/cm^3, Z = 1, F(000) = 520, GOOF = 1.065, R = 0.0360 and wR = 0.0950. The copper ion is coordinated with four oxygen atoms from one H2 L molecule and three water molecules together with two nitrogen atoms from the 2,2'-bipyridine molecule, forming a distorted octahedral coordination geometry. The thermal stability and electrochemical properties were also studied.
基金Supported by the Fund of Science and Technology Committee of Hunan Province(No.2012GK3030)Scientific Research Fund of Hunan Provincial Education Department(No.11C0186)Key Project of Science and Technology Plan of Hunan Province(2012FJ2002)
文摘A new copper(II) complex Cu2(L)a(2,2'-bipy)2(H2O)2 (1) has been synthesized with 2-benzoylbenzoic acid (HL) and 2,2'-bipyridin as ligands. The crystal belongs to a monoclinic system with space group Cc, a = 13.9979(II), b = 15.9888(13), c = 30.306(3) A, β = 100.8700(10)°, V= 6661.1(10) A3, Dc= 1.372 g/cm3, Z = 8, F(000) = 2840, the final GOOF = 1.018, R= 0.0685, and wR= 0.1731. There are two mononuclear Cu(L)2(2,2'-bipy)(H20) units in the crystal of 1. Each Cu(II) cation is coordinated by five atoms. The magnetic and fluorescent properties of 1 were studied. The results show that 1 exhibits weak paramagnetism, and when the excitation wavelength is at 616 nm, it has an intense fluorescent emission band around 482 nm.
文摘A copper(Ⅱ) complex [LCu2Cl4]n was synthesized by a new bis-Schiff base ligand containing quinoline unit, 1,4-bis[2-(4-fluorophenyl)iminomethyl-8-quinolinoxy]butane(L). X-ray crystal structure shows that it is a binuclear complex, and the crystal belongs to the triclinic system, space group P1, with a = 9.387(2), b = 9.968(2), c = 10.291(2) ?, α = 87.532(3), β = 63.762(2), γ = 86.628(3)o, V = 862.1(3) ?^3, Z = 1, Dc = 1.640 Mg/m^3, F(000) = 428, R = 0.0416 and wR = 0.1141. Each Cu(Ⅱ) metal ion coordinates with a quinoline N atom, an imine N atom, an ether oxygen atom and three chlorides, forming a distorted six-coordinated octahedronal structure. Each copper(Ⅱ) complexation unit links with one of the adjacent ligand copper complexation units through the chlorido bridging groups, thus generating an infinite one-dimensional chain structure. Such 1D chains further construct a 2D network structure by π-π stacking interactions.
基金the Foundation of Education Committee of Hunan Province (05C001)
文摘A new complex [Cu(phen)3][(C6H4)2C(OH)COO]2·6H2O was prepared by selfassembly of benzilic acid, 1,10-phenanthroline (phen), and copper perchlorate. It crystallizes in triclinic, space group P1-, with a = 1.14661(17), b = 1.6455(2), c = 1.6457(2) nm, α= 74.779(2), β = 74.904(3), γ = 84.424(3)°, V = 2.8914(7) nm^3, Dc = 1.340 g/cm^3, Z = 2, F(000) = 1218, GOOF = 1.018, the final R = 0.0643 and wR= 0.1633. The crystal structure shows that the copper ion is coordinated with six nitrogen atoms from six 1,10-phenanthroline molecules, forming a distorted octahedral coordination geometry.
文摘With the means of electron backscattered diffraction(EBSD),mechanical properties test and digital eddy current metal conductivity,the single crystal copper cold-welded joint was tested and analyzed,the structure change of cold-welded joint and the effect of heat treating on the structure and property of cold-welded joint were discussed.The results show that:The deformation area of the single crystal copper cold welded joint is broken,the crystalline grain at the interface of the joint is refined,and the single crystal structure is still maintained in the base metal area.The hardness of the deformation area increases greatly,the conductivity of the joint does not change much,and the tensile strength of the joint reaches about 70%of that of the base metal.At the interface of the heat treating joint,the single crystal structure of the deformation area and the base metal area are destroyed,and the grains grow up at the interface and the orientation is different.The hardness of the joint interface is much lower than that of the non-heat treating joint,the electrical conductivity of the joint is good,and the tensile strength of the joint is higher than that of the base metal.
基金Financially supported from National Natural Science Foundation of China(No.21403191)Natural Science Foundation of Guangdong Province(Nos.2014A030307010 and 2015A0303010406)+2 种基金Special funds for public welfare research and capacity building in Guangdong Province(No.2015A010105031)Zhanjiang Science Technology Project(No.2013B01054)Lingnan Normal University Science Research Foundation(Nos.L1301 and LZL1504)
文摘A novel mononuclear copper(Ⅱ) complex [Cu(bbmc)Cl_2]·DMF,where bbmc is 1,1-bis(1H-benzoimidazol-2-ylmethyl)cyclohexane,was synthesized and characterized by X-ray single-crystal structure analysis.The complex crystallizes in triclinic,space group P1 with a = 9.1088(5),b = 11.0075(4),c = 14.2326(6)A,α = 97.188(3),β = 96.394(4),γ = 111.430(4)°,V = 1298.73(10) A^3,Z = 2,D_c = 1.409 g/cm^3,μ(Mo Kα) = 1.074 mm^-1,F(000) = 572,S = 1.078,R = 0.0381 and w R = 0.0876 for 5593 observed reflections with I 〉 2σ(I).The central Cu(Ⅱ) ion adopts a distorted tetrahedral geometry coordinated by two nitrogen atoms of the ligand and two chloride ions.The complex showed its thermal decomposition temperature up to 226 ℃ and exhibited an irreversible one-electron transfer process involving Cu^Ⅱ/Cu^I couple.