Energy calculation of (0 1 1) twist grain boundary in noble metals

With modified analytical embedded atom method (MAEAM), the energy of (0 1 1) twist grain boundary (GB) has been calculated for three noble metals Cu, Ag and Au. The results show that the unrelaxed energy keeps almost constant with twist angle θ except several cusps at low Σ boundaries. The GB energies drop significantly after expansion perpendicular to the boundary. In-boundary translation results in a periodic energy variation and the rectangular period is 1/Σ of their own CSL smallest unit cell. Three specific positions, the corners or centre of the periodic rectangle, or the midpoints of the sides, are preferable in GB translation.     

The energy and structure of (0 0 1) twist grain boundary in noble metals

The relaxed energy and structure of (0 0 1) twist grain boundary (GB) in noble metals Au, Ag and Cu are simulated by the MAEAM. In-boundary translation between two adjacent grains results in a periodic energy variation and the period is a square with the side length L_Σ/Σ. The lowest energy appears when the two grains are translated relatively to either corner or center of the periodic square. The relaxed GB energy increases smoothly for low-angle boundaries and levels off for larger-angle boundaries except a cusp appeared at θ = 36.87° (Σ = 5). After relaxation, the symmetry of the GB structure is not changed but the displacement of the atoms parallel to the GB plane decreases with increasing the distance of the atoms from the GB plane.     

Structure and bonding properties of Y doped ∑37 grain boundary in alumina

The microscopic structures and the bonding properties of Y-doped and undoped(0118)/[0441]/180?(Σ37) grain boundaries in alumina are investigated by using ab initio method.The formation energy of grain boundary and the segregation energy of Y to grain boundary are acquired.Electronic structures,potential distributions,bond orders and effective charges of Y-doped and undoped Σ37 GB systems are calculated.Our results reveal that the higher strength Y-O bond than Al-O bond is ascribed to the hybridization of Y(4p,3d) with O(2s).Meanwhile,dopant Y also causes a change in potential distribution in the grain boundary region,thereby further aflecting the transport property of ceramic alumina.     

Grain boundary sliding in pure and segregated bicrystals: a molecular dynamics and first principles study

Sliding behaviors of Σ9(221) grain boundary bicrystals have been investigated in pure metals (Al, Ag, Au, Cu, Pt and Co) and in segregated metals (Cu segregated by Al, Ag, Au, Pt and Co) by molecular dynamics simulations and first-principles calculations. The grain boundary energy, the atomic size and the electronegativity of the segregated elements were not critical for the occurrence of grain boundary sliding. On the other hand, the sliding rate increased as the minimum charge density decreased at the bond critical point. This was the case for both pure grain boundary models and segregated grain boundary models. Therefore, it seems that the sliding rate depends on atomic movement at sites with minimum charge density, irrespective of the elements involved and of the presence of segregated atoms.     

Measurement of A_{FB}^{\mathrm{b}\overline{\mathrm{b}}} in hadronic Z decays using a jet charge technique

The b[`b]\mbox{b}\bar{\mbox{b}} forward-backward asymmetry has been determined from the average charge flow measured in a sample of 3,500,000 hadronic Z decays collected with the DELPHI detector in 1992–1995. The measurement is performed in an enriched b[`b]\mbox{b}\bar{\mbox{b}} sample selected using an impact parameter tag and results in the following values for the b[`b]\mbox{b}\bar{\mbox{b}} forward-backward asymmetry: $ \begin{gathered} A_{FB}^{b\bar b} \left( {89.55 GeV} \right) = 0.068 \pm 0.018 \left( {stat.} \right) \pm 0.0013\left( {syst.} \right) \hfill \\ A_{FB}^{b\bar b} \left( {91.26 GeV} \right) = 0.0982 \pm 0.0047 \left( {stat.} \right) \pm 0.0016\left( {syst.} \right) \hfill \\ A_{FB}^{b\bar b} \left( {92.94 GeV} \right) = 0.123 \pm 0.016 \left( {stat.} \right) \pm 0.0027\left( {syst.} \right) \hfill \\ \end{gathered} $ \begin{gathered} A_{FB}^{b\bar b} \left( {89.55 GeV} \right) = 0.068 \pm 0.018 \left( {stat.} \right) \pm 0.0013\left( {syst.} \right) \hfill \\ A_{FB}^{b\bar b} \left( {91.26 GeV} \right) = 0.0982 \pm 0.0047 \left( {stat.} \right) \pm 0.0016\left( {syst.} \right) \hfill \\ A_{FB}^{b\bar b} \left( {92.94 GeV} \right) = 0.123 \pm 0.016 \left( {stat.} \right) \pm 0.0027\left( {syst.} \right) \hfill \\ \end{gathered} The b[`b]\mbox{b}\bar{\mbox{b}} charge separation required for this analysis is directly measured in the b tagged sample, while the other charge separations are obtained from a fragmentation model precisely calibrated to data. The effective weak mixing angle is deduced from the measurement to be: $ sin^2 \theta _{eff}^1 = 0.23186 \pm 0.00083 $ sin^2 \theta _{eff}^1 = 0.23186 \pm 0.00083      

Energy calculation for symmetrical tilt grain boundaries in iron

An atomic study of [0 0 1] symmetrical tilt grain boundary (STGB) in iron has been made with modified analytical embedded atom method (MAEAM). The energies of two rigid-body crystals joined together directly are unrealistically high due to very short distance between atoms near grain boundary (GB) plane in either crystal. For each of 27 (h k 0) GB planes, a relative slide between grains could result in a decrease in GB energy and a minimum value could be obtained at specific translation distance L_min/L_(h k 0). Three lowest minimum-energies are corresponding to (3 1 0), (5 3 0) and (5 1 0) boundary successively, from minimization of GB energy, these boundaries should be preferable in (h k 0) boundaries. In addition, the minimum energy increases with increasing ∑, but decreases with increasing interplanar spacing.     

Investigation of isotope effects of dynamic properties for H(D) +OF reactions by the quasi-classical trajectory method

Quasi-classical trajectory (QCT) calculations are employed to study the dynamic properties for \mbox{H(D)} + \mbox{OF} reactions on the adiabatic potential energy surface (PES) of the \mbox{1}{ }^{3}\mbox{A}' triplet state. Obvious differences between the reaction probabilities for J = 0, integral cross sections for J \ne 0, branch ratios of the product and internuclear distances as well as product rotational alignments between the title reactions are found. These differences are attributed mainly to the different reduced masses of the reactants and the different zero-point energies (ZPEs) of the transition state.     

Asymmetric tilt grain boundary structure and energy in copper and aluminium

Atomistic simulations were employed to investigate the structure and energy of asymmetric tilt grain boundaries in Cu and Al. In this work, we examine the Σ5 and Σ13 systems with a boundary plane rotated about the ? 100 ? misorientation axis, and the Σ9 and Σ11 systems rotated about the ? 110 ? misorientation axis. Asymmetric tilt grain boundary energies are calculated as a function of inclination angle and compared with an energy relationship based on faceting into the two symmetric tilt grain boundaries in each system. We find that asymmetric tilt boundaries with low index normals do not necessarily have lower energies than boundaries with similar inclination angles, contrary to previous studies. Further analysis of grain boundary structures provides insight into the asymmetric tilt grain boundary energy. The Σ5 and Σ13 systems in the ? 100 ? system agree with the aforementioned energy relationship; structures confirm that these asymmetric boundaries facet into the symmetric tilt boundaries. The Σ9 and Σ11 systems in the ? 110 ? system deviate from the idealized energy relationship. As the boundary inclination angle increases towards the Σ9 (221) and Σ11 (332) symmetric tilt boundaries, the minimum energy asymmetric boundary structures contain low index {111} and {110} planes bounding the interface region.     

Twin boundaries with 9R zone in Cu and Ag studied by quantitative HRTEM

When highly inclined against the {111} plane of the coherent twin boundary, 3 110 tilt boundaries in Cu or Ag have a complex structure. As the boundary plane approaches the symmetrical {211} orientation, the grain boundaries decompose into two phase boundaries. Between these phase boundaries the metal adopts a rhombohedral crystal structure, denoted as 9R. Not the {211}-oriented boundary, but a boundary inclined by 8° against {211} has the minimum energy in this family of grain boundaries with 9R zone. Using high resolution transmission electron microscopy, we have studied the atomistic structure of this special boundary. An iterative structure refinement based on quantitative image analysis reveals the atomistic structure of the grain boundary at a well-defined level of confidence. Comparing the refined grain boundary structure with a model obtained by molecular statics calculations exposes small, but significant discrepancies. These probably arise because in the model the stacking fault energy is too small and the short distance repulsion is too weak. Grain boundaries of equivalent geometry in Ag and Al exhibit different widths of the 9R zone. Experimental observations support a theory relating the equilibrium width of the 9R slab to the stacking fault energy and the elastic properties of the material.Presented at the Workshop on High-Voltage and High Resolution Electron Microscopy, February 21–24, 1994, Stuttgart, Germany.     

A rigorous upper bound in electrostatics on a random lattice ensemble

We consider a Kirchhoff network on a random two-dimensional lattice with links and weights as previously specified, and a circular boundary of radiusR. We show rigorously that the resistance between the central point and the boundary, averaged over all placements of the remaining sites with site density ?, is bounded above by $$\begin{array}{*{20}c} {(4\pi )^{ - 1} [\ln (4\pi \rho R^2 ) + 1] + 16[\tan ^{ - 1} 5^{ - {1 \mathord{\left/ {\vphantom {1 4}} \right. \kern-\nulldelimiterspace} 4}} + 5^{{1 \mathord{\left/ {\vphantom {1 4}} \right. \kern-\nulldelimiterspace} 4}} /(\sqrt 5 + 1)^2 ]} \\ { \simeq (4\pi )^{ - 1} \ln (4\pi \rho R^2 ) + 12.0.} \\ \end{array} $$      

Cross sections for leptophobic topcolor Z′ decaying to top–antitop

We present numerical calculations of the production cross section of a heavy Z?? resonance in hadron?Chadron collisions with subsequent decay into top?Cantitop pairs. In particular, we consider the leptophobic topcolor Z?? discussed under Model IV of hep-ph/9911288, which has predicted cross sections large enough to be experimentally accessible at the Fermilab Tevatron and the Large Hadron Collider at CERN. This article presents an updated calculation valid for the Tevatron and all proposed LHC collision energies. Cross sections are presented for various Z?? widths, in $p\bar{p}$ collisions at $\sqrt{s}=2\mbox{~TeV}$ , and in pp collisions at $\sqrt{s}=7, 8, 10 \mbox{ and } 14\mbox{~TeV}$ .     

Emission of dislocations from grain boundaries by grain boundary dissociation

In this article, we examine the conditions that favour the emission of Shockley partial dislocations (SPDs) that standoff from a grain boundary (GB) plane by a few lattice parameters as part of the atomic structure of some GBs. To do so, we consider GBs to be formed by the operation of arrays of intrinsic grain boundary dislocations (GBDs) that create the tilt and twist misorientation, and the lattice mismatch between the two crystal grains adjoining the GB. The conditions to be considered that favour SPDs are the following: (1) Frank’s rule, (2) the proper sequential arrangement of partial dislocations to bound an intrinsic stacking fault and (3) the equilibrium stand-off distance (ESD). We apply an isotropic elasticity analysis to compute the ESD, in the absence of an applied stress, for SPDs emerging from asymmetric tilt GBs in two FCC metals, Cu and Al. The ESD is shown to be dependent on the glide plane orientation relative to the GB plane and on the position of the glide planes, relative to the position of the GBDs. An applied stress increases the ESD up to a critical stress that removes the SPDs without limit from the GB. We examine the effect of the stacking fault energy on the ESD and critical stress. The critical stress is effectively linearly dependent on the stacking fault energy. Finally, we present results of atomistic simulations of asymmetric tilt Σ11[1?0?1]{4?1?4}||{2?5?2} GBs in Cu bicrystal models subject to shock loading that behave in a manner similar to the elasticity predictions. The atomistic simulations reveal additional behaviour associated with elastic incompatibility between the two grains in the bicrystal models.     

Fe-doped SnO 2 nanopowders obtained by sol–gel and mechanochemical alloying with and without thermal treatment

The present work is aimed to compare the physical properties of $\mbox{Sn}_{1-x} \mbox{Fe}_x \mbox{O}_{2-\delta } $ (x?=?0, and 0.05) nanopowders obtained by sol–gel method, mechanochemical alloying, and mechanochemical alloying followed by thermal treatment. The X-ray diffraction of $\mbox{Sn}_{1-x} \mbox{Fe}_x \mbox{O}_{2-\delta } $ samples prepared by sol–gel showed peaks due to the cassiterite phase of SnO₂ and thier Mössbauer spectra showed ferromagnetic and paramagnetic signals. The samples obtained by the milling process of SnO₂ mixed with $\upalpha $ -Fe showed Bragg peaks due to SnO₂ (rutile) with a line broadening caused by the reduction of grain sizes and the presence of microstrains. Mössbauer spectra for these samples revealed the presence of Fe^3?+? as well as unreacted $\upalpha $ -Fe. In the case of mechanochemical alloying with thermal treatment, the incorporation of Fe^3?+? in the SnO₂ structure with the presence of impurities was observed.     

Identified particle production in p+p, d+Au and Au+Au collisions at RHIC

Measurements of identified particle production with the PHENIX experiment at RHIC have reached a mature state, where a multitude of nuclear systems at different colliding energies have been studied. The discovery configurations of $\sqrt {s_{NN} } = 130$ and 200 GeV Au+Au collisions have now been supplemented by additional Au+Au and Cu+Cu configurations at various energies, along with baseline p+p and d+Au runs at $\sqrt {s_{NN} } = 130$ GeV. In this work we present a systematic study of the Cronin effect in d+Au collisions and recent results from p+p collisions. We then proceed to make a critical comparison of pion, kaon and proton production in heavy ion and baseline systems, and discuss the observed nuclear effects on hadron production.     

Low-temperature heat capacities and standard molar enthalpy of formation of 4-（2-aminoethyl）-phenol （C8H11NO）

This paper reports that low-temperature heat capacities of 4-（2-aminoethyl）-phenol （C8H11NO） are measured by a precision automated adiabatic calorimeter over the temperature range from 78 to 400 K. A polynomial equation of heat capacities as a function of the temperature was fitted by the least square method. Based on the fitted polynomial, the smoothed heat capacities and thermodynamic functions of the compound relative to the standard reference temperature 298.15K were calculated and tabulated at the interval of 5K. The energy equivalent, εcalor, of the oxygen-bomb combustion calorimeter has been determined from 0.68g of NIST 39i benzoic acid to be εcalor=（14674.69±17.49）J·K^-1. The constant-volume energy of combustion of the compound at T=298.15 K was measured by a precision oxygen-bomb combustion calorimeter to be ΔcU=-（32374.25±12.93）J·g^-1. The standard molar enthalpy of combustion for the compound was calculated to be ΔcHm = -（4445.47 ± 1.77） kJ·mol^-1 according to the definition of enthalpy of combustion and other thermodynamic principles. Finally, the standard molar enthalpy of formation of the compound was derived to be ΔfHm（C8H11NO, s）=-（274.68 ±2.06） kJ·mol^-1, in accordance with Hess law.     

Improvement of modified analytic embedded atom method potentials for noble metals and Cu

The modified analytic embedded atom model (EAM) potentials considering farther neighbor atoms are improved for the noble metals (Ag, Au, Pt, Pd, Rh) and Cu. We not only adopt an end processing function and an enhanced smooth continuous condition for the pair potential, but also adjust the model parameters of multi-body potential by fitting a cohesive energy, a mono-vacancy formation energy, the Rose equation curve for the cohesive energy as a function of lattice parameter, a structure energy difference, elastic parameters and an equilibrium condition of crystal. The calculation results of structure energy differences misfit the experiment data for the noble metals and Cu in the unimproved EAM, because anyone of these differences have not been considered in the calculation of its model parameters. After the modification, the model showed better simulation results for the noble metals and Cu.     

Interactions between vacancies and prismatic Σ3 grain boundary in α-Al_2O_3:First principles study

Interactions between vacancies and Σ3 prismatic screw-rotation grain boundary in α-Al_2O_3 are investigated by the first principles projector-augmented wave method.It turns out that the vacancy formation energy decreases with reducing the distance between vacancy and grain boundary(GB) plane and reaches the minimum on the GB plane(at the atomic layer next to the GB) for an O(Al) vacancy.The O vacancy located on the GB plane can attract other vacancies nearby to form an O–O di-vacancy while the Al vacancy cannot.Moreover,the O–O di-vacancy can further attract other O vacancies to form a zigzag O vacancy chain on the GB plane,which may have an influence on the diffusion behavior of small atoms such as H and He along the GB plane of α-Al_2O_3.