A three-dimensional multiscale model of intergranular hydrogen-assisted cracking

We present a three-dimensional model of intergranular hydrogen-embrittlement (HE) that accounts for: (i) the degradation of grain-boundary strength that arises from hydrogen coverage; (ii) grain-boundary diffusion of hydrogen; and (iii) a continuum model of plastic deformation that explicitly resolves the three-dimensional polycrystalline structure of the material. The polycrystalline structure of the specimen along the crack propagation path is resolved explicitly by the computational mesh. The texture of the polycrystal is assumed to be random and the grains are elastically anisotropic and deform plastically by crystallographic slip. We use the impurity-dependent cohesive model in order to account for the embrittling of grain boundaries due to hydrogen coverage. We have carried out three-dimensional finite-element calculations of crack-growth initiation and propagation in AISI 4340 steel double-cantilever specimens in contact with an aggressive environment and compared the predicted initiation times and crack-growth curves with the experimental data. The calculated crack-growth curves exhibit a number of qualitative features that are in keeping with observation, including: an incubation time followed by a well-defined crack-growth initiation transition for sufficiently large loading; the existence of a threshold intensity factor K_(Iscc) below which there is no crack propagation; a subsequent steeply rising part of the curve known as stage I; a plateau, or stage II, characterized by a load-insensitive crack-growth rate; and a limiting stress-intensity factor K_(Ic), or toughness, at which pure mechanical failure occurs. The calculated dependence of the crack-growth initiation time on applied stress-intensity factor exhibits power-law behavior and the corresponding characteristic exponents are in the ball-park of experimental observation. The stage-II calculated crack-growth rates are in good overall agreement with experimental measurements

Nanovoid nucleation by vacancy aggregation and vacancy-cluster coarsening in high-purity metallic single crystals

A numerical model to estimate critical times required for nanovoid nucleation in high-purity aluminum single crystals subjected to shock loading is presented. We regard a nanovoid to be nucleated when it attains a size sufficient for subsequent growth by dislocation-mediated plasticity. Nucleation is assumed to proceed by means of diffusion-mediated vacancy aggregation and subsequent vacancy cluster coarsening. Nucleation times are computed by a combination of lattice kinetic Monte Carlo simulations and simple estimates of nanovoid cavitation pressures and vacancy concentrations. The domain of validity of the model is established by considering rate-limiting physical processes and theoretical strength limits. The computed nucleation times are compared to experiments suggesting that vacancy aggregation and cluster coarsening are feasible mechanisms of nanovoid nucleation in a specific subdomain of the pressure-strain rate-temperature space

Symplectic-energy-momentum preserving variational integrators

The purpose of this paper is to develop variational integrators for conservative mechanical systems that are symplectic and energy and momentum conserving. To do this, a space–time view of variational integrators is employed and time step adaptation is used to impose the constraint of conservation of energy. Criteria for the solvability of the time steps and some numerical examples are given

Asynchronous Variational Integrators

We describe a new class of asynchronous variational integrators (AVI) for nonlinear elastodynamics. The AVIs are distinguished by the following attributes: (i) The algorithms permit the selection of independent time steps in each element, and the local time steps need not bear an integral relation to each other; (ii) the algorithms derive from a spacetime form of a discrete version of Hamilton’s variational principle. As a consequence of this variational structure, the algorithms conserve local momenta and a local discrete multisymplectic structure exactly. To guide the development of the discretizations, a spacetime multisymplectic formulation of elastodynamics is presented. The variational principle used incorporates both configuration and spacetime reference variations. This allows a unified treatment of all the conservation properties of the system.A discrete version of reference configuration is also considered, providing a natural definition of a discrete energy. The possibilities for discrete energy conservation are evaluated. Numerical tests reveal that, even when local energy balance is not enforced exactly, the global and local energy behavior of the AVIs is quite remarkable, a property which can probably be traced to the symplectic nature of the algorith

Variational integrators, the Newmark scheme, and dissipative systems

Variational methods are a class of symplectic-momentum integrators for ODEs. Using these schemes, it is shown that the classical Newmark algorithm is structure preserving in a non-obvious way, thus explaining the observed numerical behavior. Modifications to variational methods to include forcing and dissipation are also proposed, extending the advantages of structure preserving integrators to non-conservative systems

Occurrence and mineral chemistry of high pressure phases, Portrillo basalt, southcentral New Mexico

Inclusions of clinopyroxenite, kaersutiteclinopyroxenite, kaersutite-rich inclusions, wehrlite and olivine-clinopyroxenite together with megacrysts of feldspar, kaersutite and spinel are found loose on the flanks of cinder cones, as inclusions within lava flows and within the cores of volcanic bombs in the Quaternary alkali-olivine basalt of the West Potrillo Mountains, southcentral New Mexico. Based on petrological and geochemical evidence the megacysts are interpreted to be phenocrysts which formed at great depth rather that xenocrysts of larger crystal aggregates. These large crystals are believed to have formed as stable phases at high temperature and pressure and have partially reacted with the basalt to produce subhedral to anhedral crystal boundaries. It can be demonstrated that the mafic and ultramafic crystal aggregates were derived from an alkali-basalt source rock generated in the mantle. The inclusions are believed to represent a cumulus body or bodies injected within the lower crust or upper mantle

Nonsmooth Lagrangian mechanics and variational collision integrators

Variational techniques are used to analyze the problem of rigid-body dynamics with impacts. The theory of smooth Lagrangian mechanics is extended to a nonsmooth context appropriate for collisions, and it is shown in what sense the system is symplectic and satisfies a Noether-style momentum conservation theorem. Discretizations of this nonsmooth mechanics are developed by using the methodology of variational discrete mechanics. This leads to variational integrators which are symplectic-momentum preserving and are consistent with the jump conditions given in the continuous theory. Specific examples of these methods are tested numerically, and the long-time stable energy behavior typical of variational methods is demonstrated