Multiscale simulation of nanometric cutting of single crystal copper——effect of different cutting speeds

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.

MULTIAXIAL BEHAVIOR OF NANOPOROUS SINGLE CRYSTAL COPPER:A MOLECULAR DYNAMICS STUDY

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.

Relationships between the surface quality of a single crystal copper ingot and the process parameters of a heated mould continuous casting method

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.

Synthesis,Crystal Structure and Catalytic Performance of the Trifluoro-substituted Mono(β-diiminato)Copper(Ⅱ)Complex

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.

Synthesis and Crystal Structure of a Novel Bis(chlorido)-bridged One-dimensional Chain-like Copper(Ⅱ) Polymer

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.

Synthesis,Crystal Structure and Redox Property of a Copper(Ⅱ)Complex Based on 1,1-Bis(1H-benzoimidazol-2-ylmethyl)cyclohexane

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.

Syntheses,Crystal Structures and Fluorescence Properties of Two Mononuclear Copper(Ⅱ) Compounds

Two new compounds,1（[Cu（IDB_）2]Cl_2·2CH_3CH_2OH·2H_2O（IDB = N,N-di（2-benzimidazolylmethyl）imine]） and 2（[Cu（EDTB）]·2[C_6H_4（OH）COO]·6H_2O（EDTB = N,N,N＇,N＇-tetrakis-[（2-benzimidazolyl）methyl]-1,2-ethanediamine]）,have been synthesized and their crystal structures were determined by single-crystal X-ray diffraction. Crystal 1 belongs to the triclinic system,space group P1 with a = 9.565（2）,b = 9.863（2）,c = 10.252（3） ？,α = 81.915,β = 88.330,γ = 87.347°,V = 956.28（40） ？3,Z = 1,F（000） = 427,D_c = 1.419 g/cm3,Mr = 817.27 and μ（MoKα） = 0.764 mm^（-1）. The final R indices（I 〉 2σ（I））： R = 0.0505,wR = 0.1417; R indices（all data）： R = 0.0591,wR = 0.1525. Crystal 2 is of triclinic system,space group P1 with a = 11.487（3）,b = 13.396（4）,c = 17.977（5） ？,α = 73.899（5）,β = 86.629（5）,γ = 65.018（4）°,V = 2403.8（12） ？3,Z = 2,F（000） = 1072,D3c = 1.417 g/cm,Mr = 1025.54,μ（MoKα） = 0.528 mm^（-1）. The final R indices（I 〉 2σ（I））： R = 0.0769,w R = 0.163 2; R indices（all data）： R = 0.0769,wR = 0.1632. The two compounds exhibit mononuclear structures. The copper（Ⅱ） atom of crystal 1 is six-coordinated by four nitrogen atoms of benzimidazole groups and two amine nitrogen atoms from the ligand IDB to adopt a distorted octahedral coordination geometry. The copper（Ⅱ） atom of crystal 2 is six-coordinated by four nitrogen atoms of benzimidazole groups and two amine nitrogen atoms from the ligand EDTB to show a distorted octahedral coordination geometry. Particularly,the two compounds exhibit fluorescent properties at room temperature in ethanol.

La-doped Copper Nitride Films Prepared by Reactive Magnetron Sputtering

Copper nitride film （Cu3N） and La-doped copper nitride films （LaxCu3N） were prepared on glass substrates by reactive magnetron sputtering of a pure Cu and a pure La targets under N2 atmosphere. The results show that La-free film was composed of Cu3N crystallites with anti-ReO3 structure with （111） texture. The formation of the LaxCu3N films is affected strongly by La, and the peak intensity of the preferred crystalline [111]-orientation decreases with increasing the concentration of La. High concentration of La may prevent the formation of the Cu3N from crystallization. Compared with the Cu3N films, the resistivity of the LaxCu3N films have been decreased.

Saturation Dislocation Microstructures of Double-slip-oriented Copper Single Crystal during the Corrosion Fatigue in a 0.5 mol/L NaCl Aqueous Solution

Copper single crystal specimens with the longitudinal axis parallel to the [013] double-slip-orientation were grown through Bridgman technique. The fatigue tests were performed using a symmetric tension-compression load mode at room temperature in an open-air and a 0.5 mol/L NaCl solution, respectively. The dislocation microstructures were observed with scanning electron microscopy (SEM) by the electron channeling contrast (ECC) and transmission electron microscopy (TEM). The results show that the saturation dislocation microstructures during the corrosion fatigue in the aqueous solution of 0.5 mol/L NaCI, mainly consisted of labyrinth, wall and vein dislocation structures, which differs from the dislocation structures of the walls and veins in an open-air environment.

Synthesis,Structure and DFT Calculations of a Novel Copper(Ⅱ)Complex Based on Tert-butyl 2-[N-(tert-butyloxycarbonylmethyl)-2-picolyamino]acetate

A novel copper（Ⅱ） complex with tert-butyl 2-[N-（tert-butyloxycarbonylmethyl）-2-picolyamino]acetate（ampy） was synthesized and structurally characterized by elemental analysis, FT-IR spectrum, electrospray ionization-mass spectrometry, UV-vis spectrum and single-crystal X-ray diffraction, respectively. A mononuclear copper（II） complex with ampy, [Cu（ampy）Cl2]（1）, was formed irrespective of the metal-to-ligand molar ratios（[Cu2＋]：[ampy] = 0.5：1, 1：1, and 2：1） as a single product. Complex 1 crystallizes in the orthorhombic system, space group Pbca with a = 12.343（2）, b = 18.928（3）, c = 20.058（4） A, V = 4686.1（14） A3, Z = 8, Dc = 1.3349（4） g/cm3, F（000） = 1920, S = 1.016, R = 0.0693 and w R = 0.1721 for 3151 observed reflections with I 〉 2σ（I）. X-ray diffraction analysis reveals that the central copper（II） ion is bound by pyridyl N, tertiary amine N and carbonyl O atoms of the quadridentate ampy as well as two Cl anions, constructing a slightly distorted octahedral geometry. Complex 1 further constructs a stable 3D supramolecular architecture by intermolecular C–H…Cl hydrogen bonds. In addition, the molecular geometry was calculated by density functional theory（DFT/B3LYP） method with the basis sets（6-31＋G（d,p） for H, C, N, O and Cl atoms, and LANL2 DZ for Cu atom, respectively）. The calculated results show that the optimized geometrical parameters are in good agreement with the experimental data. Natural bond orbital（NBO） analysis and frontier molecular orbitals（FMOs） analysis were investigated at the same level.

Synthesis and Crystal Structure of a New 2D O-bridged Copper(Ⅱ) Coordination Polymer Constructed from Sulfonate-derived Schiff Base

A new chain-like coordination polymer, namely, [CuL]n （1, Na2L = 2-[（2-hydroxy- benzylidene）-amino]-benzenesulfonic acid sodium salt）, has been synthesized and characterized by single-crystal X-ray diffraction, IR spectroscopy and elemental analysis. Complex 1 crystallizes in monoclinic system, space group P21/c with a = 9.2296（16）, b = 10.4754（18）, c = 12.200（2） A, β = 102.392（2）°, V = 1152.0（3）A3, CI3H9CuNOaN, Mr = 338.83, Dc = 1.953 g/cm3, Z = 4, F（000） = 684, p = 2.089 mm-1, the final R = 0.0376 and wR = 0.0956. X-ray diffraction analyses indicate that 1 displays a square-pyramidal metal center with NO4 donor sets. The sulfonate-derived Schiff base serves as a common N,O,O＇-tridentate and a unique O-bridged ligand connecting the metals. Dinuclear copper complexes serve as secondary building blocks （SBUs） to construct an unusual 2D coordination network. In the crystal, the components form a stable 3D supramolecular architecture by C-H...O interactions and to-stacking

Process Parameters of Manufacturing Single Crystal Copper by Heated Mold Continuous Casting

The effect of process parameters on the surface quality of single crystal copper ingot was studied through experiment with a self-designed horizontal heated mould continuous casting apparatus,and the mechanism was analyzed.The results show that the process parameters affect the surface quality of 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 in an appropriate range determined through experiments in order to gain a single crystal copper ingot with a high surface quality.

Molecular Dynamics Study on Wavefront Structure of Single Crystal Copper under Femtosecond Laser Loading

We used computer simulation with the advantage of easily designing the material structure to design single crystal copper samples,studied the mechanical behaviors of this material under different shock compression conditions,and comparatively analyzed the reasons for the formation of different mechanical behaviors.An important macro performance of metal mechanical behaviors under shock compression is the shock wave front.In fact,the structure and the evolution of the shock wave front during the plastic phase are determined by its microscopic process,i.e.,the development process of shear flow and energy dissipation in the plastic phase.Due to the limitation of the resolution of experimental instruments,it is not yet possible to obtain a clear shock wave front structure through experiments.By means of molecular dynamics(MD)simulation,we obtain the velocity and coordinate information of every atom in each system,then compare the plastic deformation behavior of the material under different impact conditions,and finally obtain the impact of the shock conditions on the structure of the shock wave front.

Thiocyanate-controlled Copper(Ⅱ)-L-arginine Complex:Synthesis,Crystal Structure and Characterization

A novel thiocyanate-controlled copper（Ⅱ）-L-arginine complex with the formula of Cu（Arg）（SCN）2（1,Arg：L-arginine） has been obtained from aqueous solution and structurally characterized by single-crystal X-ray diffraction method.Crystal data：orthorhombic,space group P212121,a = 6.0156（5）,b = 12.1905（11）,c = 18.4203（16） A°,V = 1350.8（2） A°3,Z = 4,μ = 1.933mm^（-1）,F（000） = 724,S = 1.084,the final R = 0.0410,wR = 0.0754 for 1893 observed reflections with I 〉 2σ（I）,and R = 0.0559,wR = 0.0820 for all reflections.In addition,elemental analysis,IR,TG-DTG and magnetism characterization are presented.

Synthesis and Structure of a Novel Chain-like Inorganic-organic Hybrid Constructed from Isopolyanion and Oxalato-bridged Dinuclear Copper Complex

A novel inorganic-organic hybrid based on isopolyanion,{[Cu2（phen）2（μ-ox）][H2Mo8O26]}·4EtOH·Et2O（1） （phen=phenanthroline,ox=oxalate）,was synthesized under open-air mild reaction conditions,and characterized by elemental analysis,IR,ICP,TG and single crystal X-ray diffraction analysis.The crystal structure belongs to triclinic system with space group Pī and cell parameters：a=1.1075（5） nm,b=1.1608（5） nm,c=1.3333（5） nm,α=91.683（5）o,β=113.996（5）o,γ=112.170（5）o,V=1.4159（10） nm3,Mr=2017.44,Z=1,Dc=2.366 g/cm3 and F（000）=980.0.The structure of hybrid 1 is a 1D chain constructed of alternating octamolybdate isopolyanions [β-（Mo8O26）4-] and oxalato-bridged dinuclear copper complex cations [Cu2（phen）2（μ-ox）]2＋.Ultimately,a 3D supramolecular network was formed by hydrogen bond interactions among the adjacent chains.The result shows that hybrid 1 is the first example of inorganic-organic hybrid constructed from isopolyanion and oxalato-bridged dinuclear copper complex fragment （CCDC No.665101）.

Synthesis and Crystal Structure of Dinuclear Copper(Ⅱ)Complex Cu_2(μ-PhCOO)_4(amet)_2·2CH_3COCH_3

Reaction of copper powder, dibenzoyl peroxide and 2-amino-4methyl-5-ethoxycarbonyl thiazole (amet) by refluxing in acetone yielded the dinuclearcopper(Ⅱ) complex Cu2 (μ-PhCOO)4 (amet)2- 2CH3COCH3. Crystal structure determination showed that each copper atom is coordinated by four bridged benzoxy and oneamet molecule with an M-M bond (Cu-Cu (A) = 2.6899 (7 ) ), therefore the coor-dination environment around the copper center is a distorted square pyramid with N(1)at the apical position. Blocks of Cu2 (μ-PhCOO)4 (amet)2·2CH3COCH3 crystallize inthe triclinic space group Ph, with Mr= 1100.14, a= 9. 631 (1), b=10. 446 (2), c=12. 758(2) ; a=91. 31 (1), β=95. 50(1),γ= 94. 87(1)°, V=1272. 4(3), Z=1, Dc= 1. 436 g/cm3, F(000) = 570, μ=0. 986 mm-1 and R=0.033, Rw=0.049.The IR spectra, which are of great interest since the molecule has ketone, ester andcarboxylate group simultaneously, are also discussed.

Two Novel Mercury(Ⅱ) and Copper(Ⅱ) Complexes Based on(5-Chloro-quinolin-8-yloxy)acetic Acid

Two novel mononuclear complexes with 5-chloro-8-（methoxycarbonylmethoxy）quinoline ligand（L）, namely, HgLBr2 1 and CuL2Cl2 2, have been prepared by solvothermal reaction of（5-chloro-quinolin-8-yloxy）acetic acid with HgBr2 and CuCl2, respectively. Their structures were characterized by IR, elemental analysis, UV-Vis-NIR spectra, TG and single-crystal X-ray diffraction analysis. Interestingly,（5-chloro-quinolin-8-yloxy）acetic acid is changed as 5-chloro-8-（methoxycarbonylmethoxy）quinoline ligand（L） in complexes 1 and 2. Crystal data for 1： C12H10Br2 Cl Hg NO3, Mr = 612.07, triclinic, space group P1 with a = 8.5983（7）, b = 9.7726（6）, c = 10.1549（6） A, α = 66.355（6）, β = 77.067（8）, γ = 78.803（8）°, V = 756.6（9）A^3, Z = 2, Dc = 2.687 g/cm^3, F（000） = 560, μ = 15.633 mm^-1, R = 0.0351 and w R = 0.0504. Crystal data for 2： C24H20Cl4 Cu N2O6, Mr = 637.76, triclinic, space group P1 with a = 10.5324（9）, b = 11.2377（16）, c = 12.0143（12） ？, α = 83.413（11）, β = 64.475（9）, γ = 83.144（11）°, V = 1270.9（2） ？3, Z = 2, Dc = 1.667 g/cm3, F（000） = 646, μ = 1.324 mm-1, R = 0.0408 and wR = 0.0922. In 1, the HgII centre is a distorted trigonal planar geometry comprised of two Br atoms and one quinoline N atom of L. Intermolecular π-π, C–H…π stacking interactions and intermolecular C–H…Br hydrogen bonds are observed in the molecular packing of 1. In complex 2, each CuII center has a distorted octahedral geometry comprised of two chloride ions, two quinoline N atoms and two O atoms of two L ligands. Intermolecular C–H…Cl hydrogen bonds exist in the molecular packing of 2. The fluorescence emission peak of complexes 1 and 2 appears near 406 and 410 nm, respectively. Optical diffuse-reflection spectral results suggest complex 1 has the property of semiconductor.

Self-assembly of a Mixed-valence Cu(Ⅰ)/Cu(Ⅱ)Coordination Polymer Derived from a Conformationally Flexible Tripodal Phosphoric Trimide Ligand

Reaction of a tripodal ligand, N,N＇,N＇＇-tris（3-pyridinyl） phosphoric trimide（TPPA） and CuBr_2·2H_2O result in the assembly of a new polymeric copper coordination polymer, which was characterized by single-crystal diffraction, infrared spectroscopy and elemental analysis. The polymer crystallizes in the triclinic system, space group P1 with a = 9.0964（5）, b = 10.2592, c = 10.5822（8） A, V = 933.01（9） A3, Z = 2, C_（30）H_（24）Br_4Cu_3N_（12）O_2P_2, M_r = 985.02, D_c = 1.753 g/cm3, F（000） = 4072 and μ（MoKα） = 0.746 mm^（-1）. The final R and w R are 0.0588 and 0.1329 for 4260 observed reflections with I 〉 2σ（I）. Cu（Ⅰ） is tetrahedrally coordinated and Cu（Ⅱ） center adopts square planar coordination geometry. Because of the flexibility of the TPPA ligands, the pyridyl rings rotate though a certain angle and three pyridyl rings on the same TPPA rotate by about 45° with respect to the central P=O groups. TPPA ligand acts as a tridentate ligand and is coordinated with three metal centers with its pyridyl donors to form a 2D-sheet like structure, and it is further connected by N-H···O and N-H···Br, resulting in a 3D network packing. Oxidation states of the metal center have been determined by bond valence sum calculation.

Crystal Structure and Luminescent Properties of[Cu(phen)_2I][Bi(phen)I_4]

The title complex, [Cu（phen）2I][Bi（phen）I4], has been successfully synthesized by a solution method. Its crystal structure was determined by X-ray diffraction method, and crystallizes in triclinic, space group P1 with a = 10.3876（2）, b = 14.4258（5）, c = 14.7128（5） ？, α = 82.569（8）, β = 73.442（7）, γ = 79.299（8）°, V = 2069.68（11）A3, Z = 2, Dc = 2.323 g/cm3, F（000） = 1318, μ（Mo Kα） = 13.132 mm–1 and T = 293（2） K. The final R = 0.0472 and w R = 0.1147 for 6027 observed reflections with I 〉 2σ（I）. In the structure of the title compound, [Bi（phen）I4]– provides us an opportunity to survey the influence of coordination component on the structure of the cation in the [Cu（phen）2I][Y] system. X-ray diffraction and luminescent spectrum study of the complex are also described.

Synthesis,Structure,and Spectroscopic Studies of a Chiral Supramolecular Complex with Excellent Semiconductor Property

A novel chiral copper（Ⅱ） complex with racemic 1,2-diaminocyclohexane and iodide,[Cu（Ⅱ）（1,2-diaminocyclohexane）_3]（I）_2·3H_2O（1） has been synthesized and structurally characterized by X-ray single-crystal diffraction,elemental analysis,infrared spectroscopy,Raman spectroscopy and thermogravimetric analysis. In complex 1,the CuⅡ ion was coordinated by six nitrogen atoms of three 1,2-diaminocyclohexane molecules. The structure of complex 1 can be described as a supramolecular 3D-like structure which was formed by intermolecular hydrogen-bonding interactions between mononuclear molecules,uncoordinated water molecules and two iodide anions. UV-vis absorption spectrum and surface photovoltage properties of complex 1 have also been studied.