Development of a tight-binding potential for bcc-Zr. Application to the study of vibrational properties

We present a tight-binding potential based on the moment expansion of the density of states, which includes up to the fifth moment. The potential is fitted to bcc and hcp Zr and it is applied to the computation of vibrational properties of bcc-Zr. In particular, we compute the isothermal elastic constants in the temperature range 1200K < T < 2000K by means of standard Monte Carlo simulation techniques. The agreement with experimental results is satisfactory, especially in the case of the stability of the lattice with respect to the shear associated with C'. However, the temperature decrease of the Cauchy pressure is not reproduced. The T=0K phonon frequencies of bcc-Zr are also computed. The potential predicts several instabilities of the bcc structure, and a crossing of the longitudinal and transverse modes in the (001) direction. This is in agreement with recent ab initio calculations in Sc, Ti, Hf, and La.Comment: 14 pages, 6 tables, 4 figures, revtex; the kinetic term of the isothermal elastic constants has been corrected (Eq. (4.1), Table VI and Figure 4

An epitaxial model for heterogeneous nucleation on potent substrates

© The Minerals, Metals & Materials Society and ASM International 2012In this article, we present an epitaxial model for heterogeneous nucleation on potent substrates. It is proposed that heterogeneous nucleation of the solid phase (S) on a potent substrate (N) occurs by epitaxial growth of a pseudomorphic solid (PS) layer on the substrate surface under a critical undercooling (ΔT ). The PS layer with a coherent PS/N interface mimics the atomic arrangement of the substrate, giving rise to a linear increase of misfit strain energy with layer thickness. At a critical thickness (h ), elastic strain energy reaches a critical level, at which point, misfit dislocations are created to release the elastic strain energy in the PS layer. This converts the strained PS layer to a strainless solid (S), and changes the initial coherent PS/N interface into a semicoherent S/N interface. Beyond this critical thickness, further growth will be strainless, and solidification enters the growth stage. It is shown analytically that the lattice misfit (f) between the solid and the substrate has a strong influence on both h and ΔT ; h decreases; and ΔT increases with increasing lattice misfit. This epitaxial nucleation model will be used to explain qualitatively the generally accepted experimental findings on grain refinement in the literature and to analyze the general approaches to effective grain refinement.EPSRC Centre for Innovative Manufacturing in Liquid Metal Engineerin

An experimental and numerical investigation on the process efficiency of the focused TIG welding of Inconel 718 thick plates

A combined experimental and numerical approach was adopted to investigate the focused tungsten inert gas (TIG) welding process by producing bead-on-plate welds in Inconel 718 plates. Experimental investigations were carried out by means of thermocouple measurements and optical macrographs of the weld cross-section. Three dimensional finite element (FE) simulations were conducted using the commercial specialized FE software Sysweld in order to predict the thermal field induced by the process in the plates. The work presents an approach to investigate the process efficiency and calibrate the heat source model in order to produce a full thermal characterization the plasmatron welding apparatus

An Integrated Modeling Approach for Predicting Process Maps of Residual Stress and Distortion in a Laser Weld: A Combined CFD–FE Methodology

Laser welding has become an important joining methodology within a number of industries for the structural joining of metallic parts. It offers a high power density welding capability which is desirable for deep weld sections, but is equally suited to performing thinner welded joints with sensible amendments to key process variables. However, as with any welding process, the introduction of severe thermal gradients at the weld line will inevitably lead to process-induced residual stress formation and distortions. Finite element (FE) predictions for weld simulation have been made within academia and industrial research for a number of years, although given the fluid nature of the molten weld pool, FE methodologies have limited capabilities. An improvement upon this established method would be to incorporate a computational fluid dynamics (CFD) model formulation prior to the FE model, to predict the weld pool shape and fluid flow, such that details can be fed into FE from CFD as a starting condition. The key outputs of residual stress and distortions predicted by the FE model can then be monitored against the process variables input to the model. Further, a link between the thermal results and the microstructural properties is of interest. Therefore, an empirical relationship between lamellar spacing and the cooling rate was developed and used to make predictions about the lamellar spacing for welds of different process parameters. Processing parameter combinations that lead to regions of high residual stress formation and high distortion have been determined, and the impact of processing parameters upon the predicted lamellar spacing has been presented

CVD growth of carbon nanostructures from zirconia: mechanisms and a method for enhancing yield.

By excluding metals from synthesis, growth of carbon nanostructures via unreduced oxide nanoparticle catalysts offers wide technological potential. We report new observations of the mechanisms underlying chemical vapor deposition (CVD) growth of fibrous carbon nanostructures from zirconia nanoparticles. Transmission electron microscope (TEM) observation reveals distinct differences in morphological features of carbon nanotubes and nanofibers (CNTs and CNFs) grown from zirconia nanoparticle catalysts versus typical oxide-supported metal nanoparticle catalysts. Nanofibers borne from zirconia lack an observable graphitic cage consistently found with nanotube-bearing metal nanoparticle catalysts. We observe two distinct growth modalities for zirconia: (1) turbostratic CNTs 2-3 times smaller in diameter than the nanoparticle localized at a nanoparticle corner, and (2) nonhollow CNFs with approximately the same diameter as the nanoparticle. Unlike metal nanoparticle catalysts, zirconia-based growth should proceed via surface-bound kinetics, and we propose a growth model where initiation occurs at nanoparticle corners. Utilizing these mechanistic insights, we further demonstrate that preannealing of zirconia nanoparticles with a solid-state amorphous carbon substrate enhances growth yield.This material is based upon work supported by the National Science Foundation under Grant No. 1007793 and was also supported by Airbus group, Boeing, Embraer, Lockheed Martin, Saab AB, Hexcel, and TohoTenax through MIT’s Nano- Engineered Composite aerospace STructures (NECST) Consortium. This research was supported (in part) by the U.S. Army Research Office under Contract W911NF-13-D-0001. This work was performed in part at the Center for Nanoscale Systems (CNS), a member of the National Nanotechnology Infrastructure Network (NNIN), which is supported by the National Science Foundation under NSF Award No. ECS-0335765. CNS is part of Harvard University. This work was carried out in part through the use of MIT Microsystems Technology Laboratories. Stephan Hofmann acknowledges funding from EPSRC under grant EP/H047565/1. Piran Kidambi acknowledges the Lindemann Trust Fellowship.This is the final published version. It first appeared at http://pubs.acs.org/doi/abs/10.1021/ja509872y