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  • 1
    Electronic Resource
    Electronic Resource
    Lattice instability analysis of a prototype intermetallic system under stress (1995)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 77 (1995), S. 1449-1458 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The unstable structural responses of a model intermetallic lattice to hydrostatic and uniaxial loadings have been determined by elastic stability analysis and molecular-dynamics simulations. Two crystalline phases of Ni3Al, the naturally occurring L12 and a hypothetical D022, are analyzed to correlate the effects of structural symmetry with stress-induced lattice deformations. Under isotropic expansion, the former fcc lattice develops extensive cavitation and amorphization at critical isotropic tensile loading, whereas the latter, a tetragonal lattice, shows cleavage behavior. These qualitative differences do not appear in the elastic stability analysis. Both phases show similar responses to uniaxial tension. In all cases critical strains for lattice instability predicted on the basis of elastic stiffness coefficients are found to be in good agreement with direct simulations. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.359577
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  • 2
    Electronic Resource
    Electronic Resource
    Molecular dynamics calculation of the Zr(Ni) enthalpy of mixing (1996)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 69 (1996), S. 1701-1703 
    Details
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The Zr-terminal portion of the Ni–Zr phase diagram was studied by means of molecular dynamics simulations. The internal energy and the enthalpy of mixing at 300 K of the α- and β-Zr(Ni) solid solutions and of the Zr–Ni amorphous phase were calculated for Ni concentrations ≤10 at. %. The values of the enthalpy of mixing obtained are positive for the terminal solid solutions, and negative for the amorphous phase. This behavior is attributed to the differences in strain energy generated in the Zr lattice or in the amorphous phase by Ni atoms. Implications of these results relevant to the problem of amorphization in metallic systems by solid-state reactions are discussed. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.118002
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  • 3
    Electronic Resource
    Electronic Resource
    Atomistic Simulations of Materials Fracture and the Link between Atomic and Continuum Length Scales (1998)
    Westerville, Ohio : American Ceramics Society
    Journal of the American Ceramic Society 81 (1998), 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: The macroscopic fracture response of real materials originates from the competition and interplay of several atomic-scale mechanisms of decohesion and shear, such as inter-planar cleavage and dislocation nucleation and motion. These phenomena involve processes over a wide range of length scales, from the atomic to the macroscopic. We briefly review the attempts to span these length scales in dislocation and fracture modeling by (1) fully atomistic large-scale simulations of millions of atoms or more, approaching the continuum limit from the “bottom-up”; (2) directly coupling atomic-scale simulations and continuum mechanics, in a “top-down” approach; and (3) by defining a set of variables common to atomistic simulations and continuum mechanics and feeding the results of atomistic simulations into continuum-mechanics models in the form of constitutive relations. For this latter approach we discuss in detail the issues crucial to ensuring the consistency of the atomistic results and continuum mechanics. A case study of the constitutive-relation approach is presented for the problem of dislocation nucleation from a crack tip in a crystal under stress; a comparison of the results of atom-istic simulations to the Peierls–Nabarro continuum model is made.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1151-2916.1998.tb02368.x
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  • 4
    Electronic Resource
    Electronic Resource
    Atomistic Simulations of Integranular Fracture in Symmetric-Tilt Grain Boundaries (1999)
    Springer
    Interface science 7 (1999), S. 45-55 
    Details
    ISSN: 1573-2746
    Keywords: grain-boundary fracture ; dislocation nucleation ; Peierls-Nabarro model ; molecular dynamics simulations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract Fracture experiments on symmetric-tilt grain boundaries in Cu are interpreted using the Peierls-Nabarro continuum model of dislocation nucleation as a starting point. Good agreement is found only when the continuum model is modified according to the results of atomistic simulations. The same experiments are also reproduced by direct Molecular Dynamics simulations of fracture propagation and dislocation emission from a microcrack placed in the interface plane of the symmetric-tilt (221)(221) grain boundary in fcc Cu. Direction-dependent fracture response is observed, namely the microcrack advancing by brittle fracture along the [11 $$\bar 4$$ ] direction and being blunted by dislocation emission along the opposite [ $$\bar 1\bar 1$$ 4] direction. Moreover, the simulations allow us to establish important differences with respect to the continuum-model predictions due to the shielding of the stress field at the crack-tip and to the presence of the residual stress at the interface.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1008773913030
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