Thickness And Component Distributions Of Yttrium-Titanium Alloy Films In Electron-Beam Physical Vapor Deposition

Thickness and component distributions of large-area thin films are an issue of international concern in the field of material processing. The present work employs experiments and direct simulation Monte Carlo (DSMC) method to investigate three-dimensional low-density, non-equilibrium jets of yttrium and titanium vapor atoms in an electron-beams physical vapor deposition (EBPVD) system furnished with two or three electron-beams, and obtains their deposition thickness and component distributions onto 4-inch and 6-inch mono-crystal silicon wafers. The DSMC results are found in excellent agreement with our measurements, such as evaporation rates of yttrium and titanium measured in-situ by quartz crystal resonators, deposited film thickness distribution measured by Rutherford backscattering spectrometer (RBS) and surface profilometer and deposited film molar ratio distribution measured by RBS and inductively coupled plasma atomic emission spectrometer (ICP-AES). This can be taken as an indication that a combination of DSMC method with elaborate measurements may be satisfactory for predicting and designing accurately the transport process of EBPVD at the atomic level.

Phase Transformation Accommodated Plasticity In Nanocrystalline Nickel

Based on detailed x-ray diffraction and transmission electron microscopy we have found body-centered-cubic (bcc) Ni upon room-temperature rolling of nanocrystalline (nc) face-centered-cubic (fcc) Ni. The bcc phase forms via the Kurdjumov-Sachs (KS) martensitic transformation mechanism when the von Mises equivalent strain exceeds similar to 0.3, much higher than accessible in tensile testing. The fcc and bcc phases keep either the KS or the Nishiyama-Wasserman orientation relationship. Our results provide insights into the deformation physics in nc Ni, namely, the fcc-to-bcc phase transformation can also accommodate plasticity at large plastic strains. (C) 2008 American Institute of Physics.

Comparative Study Of The Influence Of Natural Convection On Directional Solidification Of Al-3.5 Wt% Ni And Al-7 Wt% Si Alloys

We present numerical simulations of thermosolutal convection for directional solidification of Al-3.5 wt% Ni and Al-7 wt% Si. Numerical results predict that fragmentation of dendrite arms resulting from dissolution could be favored in Al-7 wt% Si, but not in Al-3.5 wt% Ni. Corresponding experiments are in qualitative agreement with the numerical predictions. Distinguishing the two fragmentation mechanisms, namely dissolution and remelting, is critical during experiments on earth, when fluid flow is dominant. (C) 2007 COSPAR. Published by Elsevier Ltd. All rights reserved.

Molecular Dynamics Study Of The Mechanical Behavior Of Nickel Nanowire: Strain Rate Effects

We present the analysis of uniaxial deformation of nickel nanowires using molecular dynamics simulations, and address the strain rate effects on mechanical responses and deformation behavior. The applied strain rate is ranging from 1 x 10(8) s(-1) to 1.4 x 10(11) s(-1). The results show that two critical strain rates, i.e., 5 x 10(9) s(-1) and 8 x 10(10) s(-1), are observed to play a pivotal role in switching between plastic deformation modes. At strain rate below 5 x 10(9) s(-1), Ni nanowire maintains its crystalline structure with neck occurring at the end of loading, and the plastic deformation is characterized by {111} slippages associated with Shockley partial dislocations and rearrangements of atoms close to necking region. At strain rate above 8x10(10) s(-1), Ni nanowire transforms from a fcc crystal into a completely amorphous state once beyond the yield point, and hereafter it deforms uniformly without obvious necking until the end of simulation. For strain rate between 5 x 10(9) s(-1) and 8 x 10(10) s(-1), only part of the nanowire exhibits amorphous state after yielding while the other part remains crystalline state. Both the {111} slippages in ordered region and homogenous deformation in amorphous region contribute to the plastic deformation. (C) 2007 Published by Elsevier B.V.

Theory Of Phase Transformation And Reorientation In Single Crystalline Shape Memory Alloys

A constitutive model, based on an (n + 1)-phase mixture of the Mori-Tanaka average theory, has been developed for stress-induced martensitic transformation and reorientation in single crystalline shape memory alloys. Volume fractions of different martensite lattice correspondence variants are chosen as internal variables to describe microstructural evolution. Macroscopic Gibbs free energy for the phase transformation is derived with thermodynamics principles and the ensemble average method of micro-mechanics. The critical condition and the evolution equation are proposed for both the phase transition and reorientation. This model can also simulate interior hysteresis loops during loading/unloading by switching the critical driving forces when an opposite transition takes place.

Size effects on the melting of nickel nanowires: a molecular dynamics study

The melting process of nickel nanowires are simulated by using molecular dynamics with the quantum Sutten-Chen many-body force field. The wires studied were approximately cylindrical in cross-section and periodic boundary conditions were applied along their length; the atoms were arranged initially in a face-centred cubic structure with the [0 0 1] direction parallel to the long axis of the wire. The size effects of the nanowires on the melting temperatures are investigated. We find that for the nanoscale regime, the melting temperatures of Ni nanowires are much lower than that of the bulk and are linear with the reciprocal of the diameter of the nanowire. When a nanowire is heated up above the melting temperature, the neck of the nanowire begins to arise and the diameter of neck decreases rapidly with the equilibrated running time. Finally, the breaking of nanowire arises, which leads to the formation of the spherical clusters. (C) 2004 Elsevier B.V. All rights reserved.

Atomistic simulations of crack nucleation and intergranular fracture in bulk nanocrystalline nickel

We report large scale molecular dynamics simulations of dynamic cyclic uniaxial tensile deformation of pure, fully dense nanocrystalline Ni, to reveal the crack initiation, and consequently intergranular fracture is the result of coalescence of nanovoids by breaking atomic bonds at grain boundaries and triple junctions. The results indicate that the brittle fracture behavior accounts for the transition from plastic deformation governed by dislocation to one that is grain-boundary dominant when the grain size reduces to the nanoscale. The grain-boundary mediated plasticity is also manifested by the new grain formation and growth induced by stress-assisted grain-boundary diffusion observed in this work. This work illustrates that grain-boundary decohesion is one of the fundamental deformation mechanisms in nanocrystalline Ni.

Microstructure and high-temperature wear and oxidation resistance of laser clad gamma/W2C/TiC composite coatings on gamma-TiAl intermetallic alloy

There are very strong interests in improving the high-temperature wear resistance of the y-TiAl intermetallic alloy, especially when applied as tribological moving components. In this paper, microstructure, high-temperature dry sliding wear at 600 degrees C and isothermal oxidation at 1000 degrees C on ambient air of laser clad gamma/W2C/TiC composite coatings with different constitution of Ni-Cr-W-C precursor mixed powders on TiAl alloy substrates have been investigated. The results show that microstructure of the laser fabricated composite coatings possess non-equilibrium microstructure consisting of the matrix of nickel-base solid solution gamma-NiCrAl and reinforcements of TiC, W2C and M23C6 carbides. Higher wear resistance than the original TiAl alloy is achieved in the composite coatings under high-temperature wear test conditions. However, the oxidation resistance of the laser clad gamma/W2C/TiC composite coatings is deceased. The corresponding mechanisms resulting in the above behaviors of the laser clad composite coatings are discussed. (c) 2006 Elsevier B.V. All rights reserved.

Partial-mediated slips in nanocrystalline Ni at high strain rate

Previous experiments on nanocrystalline Ni were conducted under quasistatic strain rates (similar to 3x10(-3)/s), which are much lower than that used in typical molecular dynamics simulations (>3x10(7)/s), thus making direct comparison of modeling and experiments very difficult. In this study, the split Hopkinson bar tests revealed that nanocrystalline Ni prefers twinning to extended partials, especially under higher strain rates (10(3)/s). These observations contradict some reported molecular dynamics simulation results, where only extended partials, but no twins, were observed. The accuracy of the generalized planar fault energies is only partially responsible, but cannot fully account for such a difference. (C) 2007 American Institute of Physics.

Undercooling and Rapid Solidification of Nb-Si Eutectic Alloys Studied by Long Drop Tube

Niobium-silicide alloys have great potential for high temperature turbine applications. The two-phase Nb/Nb5Si3 in situ composites exhibit a good balance in mechanical properties. Using the 52 in drop tube, the effect of undercooling and rapid solidification on the solidification process and micro-structural characterization of Nb-Si eutectic alloy was studied. The microstructures of the Nb-Si composites were investigated by optics microscope (OM), X-ray diffraction (XRD) and scanning electron microscope (SEM) equipped with X-ray energy dispersive spectrometry (EDS). Up to 480 K, deep undercooling of the Nb-Si eutectic samples was successfully obtained, which corresponds to 25% of the liquidus temperature. Contrasting to the conventional microstructure usually found in the Nb-Si eutectic alloy, the microstructure of the undercooled sample is divided into the fine and coarse regions. The most commonly observed microstructure is Nb+Nb5Si3, and the Nb3Si phase is not be found. The change of coarseness of microstructure is due to different cooling rates during and after recalescence. The large undercooling is sufficient to completely bypass the high temperature phase field.

QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by "GAMESS", and the rest atoms are treated as MM part calculated by "TINKER". The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with the QM part with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(100) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the in-tidazole rings are attached to the substrate more tightly than other bases in this peptide.

Plastic Deformation Of Nanocrystalline Nickel

A high-resolution electron microscopy study has uncovered the plastic behavior of accommodating large strains in nanocrystalline (NC) Ni subject to cold rolling at liquid nitrogen temperature. The activation of grain-boundary-mediated-plasticity is evidenced in NC-Ni, including twinning and formation of stacking fault via partial dislocation slips from the grain boundary. The formation and storage of 60A degrees full dislocations are observed inside NC-grains. The grain/twin boundaries act as the barriers of dislocation slips, leading to dislocation pile-up, severe lattice distortion, and formation of sub-grain boundary. The vicinity of grain/twin boundary is where defects preferentially accumulate and likely the favorable place for onset of plastic deformation. The present results indicate the heterogeneous and multiple natures of accommodating plastic strains in NC-grains.