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  • 1
    Electronic Resource
    Electronic Resource
    Thermodynamics of solid and liquid embedded-atom-method metals: A variational study (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 5090-5097 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present results of variational calculations of the Helmholtz free energy and the thermodynamic properties of a series of metallic liquids and solids (Ag, Au, Cu, Ni, Pd, Pt) described by embedded-atom-method potentials. For the solids, we use a variational procedure based on an Einstein-model reference state. The free energies of liquids are calculated with an approximate variational method proposed by Ross. At the respective melting points, the present results for the Helmholtz free energy are within about 1% of the results of accurate Monte Carlo (MC) calculations with the same interaction potentials, both for the fluid and the solid. The average error in the melting points calculated with the present procedure relative to Monte Carlo results is about 7.5%. The internal energies and entropies are compared to MC results, and show, in general, good agreement.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460547
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  • 2
    Electronic Resource
    Electronic Resource
    Phase separation during film growth (1992)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 72 (1992), S. 442-446 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: A diffusion equation describing phase separation during co-deposition of a binary alloy is derived, and solved in the limit of dominant surface diffusion. Linear stability analysis yields results similar to bulk spinodal decomposition, except that long, and possibly all, wavelength are stabilized. Decomposition into two phases is investigated by solving the diffusion equation for lamellar and cylindrical symmetry. For the lamellar geometry, typically observed for near-equal volume fractions, the diffusion equation does not yield wavelength selection criteria. These can be obtained if free energy minimization is assumed. For the cylindrical geometry, solutions for small volume fractions yield domain dimensions proportional to the deposition-rate dependent surface diffusion length.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.351872
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  • 3
    Electronic Resource
    Electronic Resource
    Monte Carlo simulation of phase separation during thin-film codeposition (1993)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 74 (1993), S. 1707-1715 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The results of Monte Carlo simulation of phase separation during binary film coevaporation are presented for a range of deposition conditions. The model employed assumes that phase separation occurs through surface interdiffusion during deposition, while the bulk of the film remains frozen. Simulations were performed on A-B alloy films having compositions of 10 and 50 vol % solute. For both film compositions, the lateral scale of the domains at the film surface evolves to a steady-state size during deposition. A power-law dependence of the steady-state domain size on the inverse deposition rate is obtained. Simulation microstructures at 50 vol % compare favorably with those obtained in a previous experimental study of phase separation during coevaporation of Al-Ge films of the same composition. Results of simulations performed at 10 vol % are compared with the predictions of a theoretical model based on the above assumptions. The power-law exponent obtained from simulations at 10 vol % is different than that predicted by the theoretical model. The reasons for this difference are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.354825
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  • 4
    Electronic Resource
    Electronic Resource
    Thermodynamic properties of metastable Ag-Cu alloys (1993)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 74 (1993), S. 3144-3149 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The enthalpies of formation of metastable fcc Ag-Cu solid solutions, produced by ball milling of elemental powders, were determined by differential scanning calorimetry. Experimental thermodynamic data for these metastable alloys and for the equilibrium phases are compared with both calculation of phase diagrams (CALPHAD) and atomistic simulation predictions. The atomistic simulations were performed using the free-energy minimization method (FEMM). The FEMM determination of the equilibrium Ag-Cu phase diagram and the enthalpy of formation and lattice parameters of the metastable solid solutions are in good agreement with the experimental measurements. CALPHAD calculations made in the same metastable regime, however, significantly overestimate the enthalpy of formation. Thus, the FEMM is a viable alternative approach for the calculation of thermodynamic properties of equilibrium and metastable phases, provided reliable interatomic potentials are available. The FEMM is also capable of determining such properties as the lattice parameter which are not available from CALPHAD calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.354582
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  • 5
    Electronic Resource
    Electronic Resource
    Oxygen Diffusion in Yttria-Stabilized Zirconia: A New Simulation Model (2004)
    Oxford, UK : Blackwell Publishing Ltd
    Journal of the American Ceramic Society 87 (2004), S. 0 
    Details
    ISSN: 1551-2916
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: We present a multiscale modeling approach to study oxygen diffusion in cubic yttria-stabilized zirconia. In this approach, we employ density functional theory methods to calculate activation energies for oxygen migration in different cation environments. These are used in a kinetic Monte Carlo framework to calculate long-time oxygen diffusivities. Simulation results show that the oxygen diffusivity attains a maximum value at around 0.1 mole fraction yttria. This variation in the oxygen diffusivity with yttria mole fraction and the calculated values for the diffusivity agree well with experiment. The competing effects of increased oxygen vacancy concentration and increasing activation energy and correlation effects for oxygen diffusion with increasing yttria mole fraction are responsible for the observed dopant content dependence of the oxygen diffusivity. We provide a detailed analysis of cation-dopant-induced correlation effects in support of the above explanation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1151-2916.2004.tb06325.x
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  • 6
    Electronic Resource
    Electronic Resource
    The role of surface tension in the growth of strained quantum wire arraysa) (1991)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 69 (1991), S. 717-721 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The critical radius of a strained quantum wire and the potential strain stabilization of quantum wire arrays has been investigated for the InxGa1−xAs/GaAs system. The critical radius of the quantum wire was calculated using an energy balance approach. The wire was found to be more stable than the corresponding two-dimensional quantum well structure. The use of surface tension as a stabilization force during the growth of strained quantum wire arrays is expected to have beneficial effects for arrays with greater than 7% InAs.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.347355
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  • 7
    Electronic Resource
    Electronic Resource
    The dynamics of free, straight dislocation pairs. I. Screw dislocations (1989)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 65 (1989), S. 4198-4203 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Analytic expressions are derived for the motion of a pair of interacting, straight, parallel (or antiparallel) screw dislocations in an applied stress field. Analysis of the equations of motion of the dislocations shows that, under most circumstances, the velocity of a dislocation is proportional to the driving force (i.e., the motion is overdamped), and, in this limit, the results are exact. However, when the two dislocations are very close together, inertial terms begin to play a role, and the resultant "finite-mass'' corrections are treated perturbatively. For the case of antiparallel screw dislocations, a capture cross section exists and is given by the product of the shear modulus and the Burgers vector over the applied stress. Based on these results, a simple statistical analysis of the motion of a large number of screw dislocations is presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.343300
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  • 8
    Electronic Resource
    Electronic Resource
    Erratum: Thermodynamics of solid and liquid EAM metals: A variational study [J. Chem. Phys. 94, 5090 (1991)] (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 6197-6197 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461842
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  • 9
    Electronic Resource
    Electronic Resource
    Efficient determination of thermodynamic properties from a single simulation (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 7993-7997 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A method for calculating the density of states of a system directly from its trajectory in phase space is described. As a specific example, the method is applied to the Monte Carlo simulation of a two-dimensional Ising model. The energy distribution function is calculated from the density of states and the associated Helmholtz free energy per spin is calculated for various system sizes and temperatures and shown to be in excellent agreement with the exact results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465675
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  • 10
    Electronic Resource
    Electronic Resource
    Texture development mechanisms in ion beam assisted deposition (1998)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 84 (1998), S. 5261-5269 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Three-dimensional molecular dynamics simulations of ion beam assisted deposition (IBAD) are performed to determine the mechanisms of crystallographic texture selection during the IBAD of polycrystalline films. A face centered cubic bicrystal consisting of [111] and [110] oriented grains is grown while an ion beam bombards the growing film at normal incidence. As the film grows, the grain boundaries delimiting the [111] and [110] grains move towards each other, eventually pinching off the [111] grain such that the film texture changes from equal densities of [111] and [110] to purely [110]. Examination of single crystals grown in the presence of ion beams shows two important effects: ion beam induced atomic sputtering from the surface and ion beam induced damage are significantly reduced when the ion beam is oriented along channeling directions of the crystals. The first observation suggests that grains with channeling directions aligned parallel to the ion beam grow more quickly than those where they are not aligned. This leads to grain-to-grain variations in the film thickness that increase in magnitude during growth. Variations in thickness result in a shadowing effect that further slows the growth of the less thick (nonaligned) grains—eventually leading to pinch-off of these grains. The second observation suggests that the stored energies within the grains with channeling directions aligned parallel to the ion beam will be lower than that of the nonaligned grains. This difference in stored energy (in the form of crystal defects) is shown to lead to grain boundary migration—a process equivalent to primary recrystallization. Both of these effects can lead to changes in crystallographic texture during film growth and both are observed in the bicrystal simulations. Which mechanism will dominate under a prescribed set of conditions remains to be delineated. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.368794
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