Shear-transformation-zone theory of plastic deformation near the glass transition

The shear-transformation-zone (STZ) theory of plastic deformation in glass-forming materials is reformulated in light of recent progress in understanding the roles played the effective disorder temperature and entropy flow in nonequilibrium situations. A distinction between fast and slow internal state variables reduces the theory to just two coupled equations of motion, one describing the plastic response to applied stresses, and the other the dynamics of the effective temperature. The analysis leading to these equations contains, as a byproduct, a fundamental reinterpretation of the dynamic yield stress in amorphous materials. In order to put all these concepts together in a realistic context, the paper concludes with a reexamination of the experimentally observed rheological behavior of a bulk metallic glass. That reexamination serves as a test of the STZ dynamics, confirming that system parameters obtained from steady-state properties such as the viscosity can be used to predict transient behaviors.Comment: 15 pages, four figure

Excitation Chains at the Glass Transition

The excitation-chain theory of the glass transition, proposed in an earlier publication, predicts diverging, super-Arrhenius relaxation times and, {\it via} a similarly diverging length scale, suggests a way of understanding the relations between dynamic and thermodynamic properties of glass-forming liquids. I argue here that critically large excitation chains play a role roughly analogous to that played by critical clusters in the droplet model of vapor condensation. The chains necessarily induce spatial heterogeneities in the equilibrium states of glassy systems; and these heterogeneities may be related to stretched-exponential relaxation. Unlike a first-order condensation point in a vapor, the glass transition is not a conventional phase transformation, and may not be a thermodynamic transition at all.Comment: 4 pages, no figure

Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning

Computational study of molecules and materials from first principles is a cornerstone of physics, chemistry and materials science, but limited by the cost of accurate and precise simulations. In settings involving many simulations, machine learning can reduce these costs, sometimes by orders of magnitude, by interpolating between reference simulations. This requires representations that describe any molecule or material and support interpolation. We review, discuss and benchmark state-of-the-art representations and relations between them, including smooth overlap of atomic positions, many-body tensor representation, and symmetry functions. For this, we use a unified mathematical framework based on many-body functions, group averaging and tensor products, and compare energy predictions for organic molecules, binary alloys and Al-Ga-In sesquioxides in numerical experiments controlled for data distribution, regression method and hyper-parameter optimization

A microscopic model for solidification

We present a novel picture of a non isothermal solidification process starting from a molecular level, where the microscopic origin of the basic mechanisms and of the instabilities characterizing the approach to equilibrium is rendered more apparent than in existing approaches based on coarse grained free energy functionals \`a la Landau. The system is composed by a lattice of Potts spins, which change their state according to the stochastic dynamics proposed some time ago by Creutz. Such a method is extended to include the presence of latent heat and thermal conduction. Not only the model agrees with previous continuum treatments, but it allows to introduce in a consistent fashion the microscopic stochastic fluctuations. These play an important role in nucleating the growing solid phase in the melt. The approach is also very satisfactory from the quantitative point of view since the relevant growth regimes are fully characterized in terms of scaling exponents.Comment: 7 pages Latex +3 figures.p

Dynamics of Shear-Transformation Zones in Amorphous Plasticity: Formulation in Terms of an Effective Disorder Temperature

This investigation extends earlier studies of a shear-transformation-zone (STZ) theory of plastic deformation in amorphous solids. My main purpose here is to explore the possibility that the configurational degrees of freedom of such systems fall out of thermodynamic equilibrium with the heat bath during persistent mechanical deformation, and that the resulting state of configurational disorder may be characterized by an effective temperature. The further assumption that the population of STZ's equilibrates with the effective temperature allows the theory to be compared directly with experimentally measured properties of metallic glasses, including their calorimetric behavior. The coupling between the effective temperature and mechanical deformation suggests an explanation of shear-banding instabilities.Comment: 29 pages, 11 figure

Model calculations for diffuse molecular clouds

A steady state isobaric cloud model is developed. The pressure, thermal, electrical, and chemical balance equations are solved simultaneously with a simple one dimensional approximation to the equation of radiative transfer appropriate to diffuse clouds. Cooling is mainly by CII fine structure transitions, and a variety of heating mechanisms are considered. Particular attention is given to the abundance variation of H2. Inhomogeneous density distributions are obtained because of the attenuation of the interstellar UV field and the conversion from atomic to molecular hyrodgen. The effects of changing the model parameters are described and the applicability of the model to OAO-3 observations is discussed. Good qualitative agreement with the fractional H2 abundance determinations has been obtained. The observed kinetic temperatures near 80 K can also be achieved by grain photoelectron heating. The problem of the electron density is solved taking special account of the various hydrogen ions as well as heavier ones

Local Geometric Invariants of Integrable Evolution Equations

The integrable hierarchy of commuting vector fields for the localized induction equation of 3D hydrodynamics, and its associated recursion operator, are used to generate families of integrable evolution equations which preserve local geometric invariants of the evolving curve or swept-out surface.Comment: 15 pages, AMSTeX file (to appear in Journal of Mathematical Physics

Childhood mental health: an ecological analysis of the effects of neighborhood characteristics

Research on childhood mental illness traditionally examines risk factors most proximal to the child. However, current trends reflect growing interest in how broader contextual factors contribute to psychopathology risk. In this study, we examined neighborhood‐level indicators as potential sources of chronic strain in a sample of 156 mother–child dyads; children were 8 to 12 years old. For most neighborhood indicators, data were collected at the level of census tracts using publicly available data sets. We hypothesized that these indicators would be both associated with greater overall mental health symptoms and specifically predictive of childhood symptoms of depression. We also examined potential mediators (maternal functioning and family cohesion) and moderators (maternal depression). Neighborhood indicators correlated with parents’ ratings of children's overall mental health problems, but did not correlate with children's self‐report of depression symptoms. Maternal functioning mediated neighborhood effects on children's overall mental health problems. Implications and directions for future research are presented.The current work was supported by the following grants from the National Institutes of Health, National Institute of Mental Health MH066077, MH082861, PI: Martha C. Tompson, Ph.D. and MH082861S1, PI: Gail N. Kemp, M.A., M.P.H. (MH066077 - National Institutes of Health, National Institute of Mental Health; MH082861 - National Institutes of Health, National Institute of Mental Health; MH082861S1 - National Institutes of Health, National Institute of Mental Health)Published versio

Maternal depression and youth internalizing and externalizing symptomatology: severity and chronicity of past maternal depression and current maternal depressive symptoms

Maternal depression is a well-documented risk factor for youth depression, and taking into account its severity and chronicity may provide important insight into the degree of risk conferred. This study explored the degree to which the severity/chronicity of maternal depression history explained variance in youth internalizing and externalizing symptoms above and beyond current maternal depressive symptoms among 171 youth (58 % male) ages 8 to 12 over a span of 3 years. Severity and chronicity of past maternal depression and current maternal depressive symptoms were examined as predictors of parent-reported youth internalizing and externalizing symptomatology, as well as youth self-reported depressive symptoms. Severity and chronicity of past maternal depression did not account for additional variance in youth internalizing and externalizing symptoms at Time 1 beyond what was accounted for by maternal depressive symptoms at Time 1. Longitudinal growth curve modeling indicated that prior severity/chronicity of maternal depression predicted levels of youth internalizing and externalizing symptoms at each time point when controlling for current maternal depressive symptoms at each time point. Chronicity of maternal depression, apart from severity, also predicted rate of change in youth externalizing symptoms over time. These findings highlight the importance of screening and assessing for current maternal depressive symptoms, as well as the nature of past depressive episodes. Possible mechanisms underlying the association between severity/chronicity of maternal depression and youth outcomes, such as residual effects from depressive history on mother–child interactions, are discussed.The current work was supported by grants from the National Institutes of Health (MH066077, PI: Martha C. Tompson, PhD; MH082861, PI: Martha C. Tompson, PhD;). (MH066077 - National Institutes of Health; MH082861 - National Institutes of Health)Published versio