Thermo-mechanical analysis of additively manufactured hybrid extrusion dies with conformal cooling channels

Profile overheating and surface defects during hot aluminum extrusion can occur when seeking higher productivity rates at increased ram speed velocities. The incorporation of cooling channels in the die-design allows overcoming this process limitation by keeping the profile temperature below the melting point of the alloy used [1]. Selective laser melting (SLM) of conformal cooling channels provides, in contrast to conventional manufacturing techniques, the opportunity to place the cooling circuit inside the mandrel of a porthole-die in a well-defined position to the critical bearing region [2]. In the framework of this study, a preliminary numerical investigation on the extrusion process under the assumption of liquid nitrogen cooling is analysed. The results show, that by combining conformal cooling channels with liquid nitrogen as a cooling media high cooling rates, which are well beyond the state of the art of conventional dies, can be achieved. In a hybrid extrusion die set-up, a part of the mandrel, that is additively manufactured, is either joined [3] or directly selective leaser melted onto the conventionally manufactured parts [4]. For a proper implementation in the extrusion process, material testing of the welded joint are needed. Thus, in the current study, tensile tests performed at room temperature for hybrid specimens, partially consisting of conventionally processed tool steel 1.2343 and partially additively manufactured 1.2709, will be presented. Moreover, four different heat treatment sequences of the hybrid specimens will be discussed. In addition, for each configuration, micro-structural images are taken to investigate failure at the bonding region. Finally, an optimal manufacturing sequence for a hybrid die with the described material combination is proposed

On the ground state of solids with strong electron correlations

We formulate the calculation of the ground-state wavefunction and energy of a system of strongly correlated electrons in terms of scattering matrices. A hierarchy of approximations is introduced which results in an incremental expansion of the energy. The present approach generalizes previous work designed for weakly correlated electronic systems.Comment: 17 pages, Latex(revtex

Closed-shell interaction in silver and gold chlorides

Hartree-Fock and coupled-cluster calculations have been performed for cubic AgCl and for AuCl having a cubic or the observed structure with space group I4_1/amd. Cohesive energies and lattice constants are in excellent agreement with experiment for AgCl; for AuCl we find good agreement, and the experimental structure is correctly predicted to be lower in energy than the cubic one. Electron-correlation effects on lattice constants are very large, of up to 0.8 \AA for cubic AuCl. We especially discuss the strength of the closed-shell interactions, and for the first time a quantitative analysis of the so-called "aurophilic" Au(I)-Au(I) interaction is presented in solids.Comment: accepted by J. Chem. Phy

Correlation-induced corrections to the band structure of boron nitride: a wave-function-based approach

We present a systematic study of the correlation-induced corrections to the electronic band structure of zinc-blende BN. Our investigation employs an ab initio wave-function-based local Hamiltonian formalism which offers a rigorous approach to the calculation of the polarization and local charge redistribution effects around an extra electron or hole placed into the conduction or valence bands of semiconducting and insulating materials. Moreover, electron correlations beyond relaxation and polarization can be readily incorporated. The electron correlation treatment is performed on finite clusters. In conducting our study, we make use of localized Wannier functions and embedding potentials derived explicitly from prior periodic Hartree-Fock calculations. The on-site and nearest-neighbor charge relaxation bring corrections of several eV to the Hartree-Fock band gap. Additional corrections are caused by long-range polarization effects. In contrast, the dispersion of the Hartree-Fock bands is marginally affected by electron correlations. Our final result for the fundamental gap of zinc-blende BN compares well with that derived from soft x-ray experiments at the B and N K-edges.Comment: 18 pages, 8 figures; the following article has been submitted to J. Chem. Phy

First-Principles Calculation of Electric Field Gradients and Hyperfine Couplings in YBa2Cu3O7

The local electronic structure of YBa2Cu3O7 has been calculated using first-principles cluster methods. Several clusters embedded in an appropriate background potential have been investigated. The electric field gradients at the copper and oxygen sites are determined and compared to previous theoretical calculations and experiments. Spin polarized calculations with different spin multiplicities have enabled a detailed study of the spin density distribution to be made and a simultaneous determination of magnetic hyperfine coupling parameters. The contributions from on-site and transferred hyperfine fields have been disentangled with the conclusion that the transferred spin densities essentially are due to nearest neighbour copper ions only with marginal influence of ions further away. This implies that the variant temperature dependencies of the planar copper and oxygen NMR spin-lattice relaxation rates are only compatible with commensurate antiferromagnetic correlations. The theoretical hyperfine parameters are compared with those derived from experimental data.Comment: 14 pages, 12 figures, accepted to appear in EPJ