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  • Length scales and scale-free dynamics of dislocations in dense solid solutions
    Mater. Theory Pub Date : 2020-11-04
    Gábor Péterffy; Péter D. Ispánovity; Michael E. Foster; Xiaowang Zhou; Ryan B. Sills

    The fundamental interactions between an edge dislocation and a random solid solution are studied by analyzing dislocation line roughness profiles obtained from molecular dynamics simulations of Fe0.70Ni0.11Cr0.19 over a range of stresses and temperatures. These roughness profiles reveal the hallmark features of a depinning transition. Namely, below a temperature-dependent critical stress, the dislocation

    更新日期:2020-11-04
  • Probing the transition from dislocation jamming to pinning by machine learning
    Mater. Theory Pub Date : 2020-10-09
    Henri Salmenjoki; Lasse Laurson; Mikko J. Alava

    Collective motion of dislocations is governed by the obstacles they encounter. In pure crystals, dislocations form complex structures as they become jammed by their anisotropic shear stress fields. On the other hand, introducing disorder to the crystal causes dislocations to pin to these impeding elements and, thus, leads to a competition between dislocation-dislocation and dislocation-disorder interactions

    更新日期:2020-10-11
  • Symmetry breaking during defect self-organization under irradiation
    Mater. Theory Pub Date : 2020-05-24
    Yongfeng Zhang; Yipeng Gao; Cheng Sun; Daniel Schwen; Chao Jiang; Jian Gan

    One of the most intriguing phenomena under radiation is the self-organization of defects, such as the void superlattices, which have been observed in a list of bcc and fcc metals and alloys when the irradiation conditions fall into certain windows defined by temperature and dose rate. A superlattice features a lattice parameter and a crystal structure. Previously, it has been shown that the superlattice

    更新日期:2020-05-24
  • A Filon-like integration strategy for calculating exact exchange in periodic boundary conditions: a plane-wave DFT implementation
    Mater. Theory Pub Date : 2020-04-17
    Eric J Bylaska; Kevin Waters; Eric D Hermes; Judit Zádor; Kevin M Rosso

    An efficient and accurate approach for calculating exact exchange and other two-electron integrals has been developed for periodic electronic structure methods. Traditional approaches used for integrating over the Brillouin zone in band structure calculations, e.g. trapezoidal or Monkhorst-Pack, are not accurate enough for two-electron integrals. This is because their integrands contain multiple singularities

    更新日期:2020-04-17
  • Mechanics of moving defects in growing sheets: 3-d, small deformation theory
    Mater. Theory Pub Date : 2020-04-16
    Amit Acharya; Shankar C. Venkataramani

    Growth and other dynamical processes in soft materials can create novel types of mesoscopic defects including discontinuities for the second and higher derivatives of the deformation, and terminating defects for these discontinuities. These higher-order defects move “easily", and can thus confer a great degree of flexibility to the material. We develop a general continuum mechanical framework from

    更新日期:2020-04-16
  • Theoretical framework for predicting solute concentrations and solute-induced stresses in finite volumes with arbitrary elastic fields
    Mater. Theory Pub Date : 2020-04-07
    Yejun Gu; Jaafar A. El-Awady

    A theoretical model for computing the interstitial solute concentration and the interstitial solute-induced stress field in a three-dimensional finite medium with any arbitrary elastic fields was developed. This model can be directly incorporated into two-dimensional or three-dimensional discrete dislocation dynamics simulations, continuum dislocation dynamics simulations, or crystal plasticity simulations

    更新日期:2020-04-07
  • Brittle to quasi-brittle transition and crack initiation precursors in crystals with structural Inhomogeneities
    Mater. Theory Pub Date : 2019-11-01
    S. Papanikolaou; P. Shanthraj; J. Thibault; C. Woodward; F. Roters

    Crack initiation emerges due to a combination of elasticity, plasticity, and disorder, and it displays strong dependence on the material’s microstructural details. The characterization of the structural uncertainty in the original microstructure is typically empirical and systematic characterization protocols are lacking. In this paper, we propose an investigational tool in the form of the curvature

    更新日期:2019-11-01
  • Overdamped langevin dynamics simulations of grain boundary motion
    Mater. Theory Pub Date : 2019-05-27
    Carolina Baruffi; Alphonse Finel; Yann Le Bouar; Brigitte Bacroix; Oguz Umut Salman

    Macroscopic properties of structural materials are strongly dependent on their microstructure. However, the modeling of their evolution is a complex task because of the mechanisms involved such as plasticity, recrystallization, and phase transformations, which are common processes taking place in metallic alloys. This complexity led to a growing interest in atomistic simulations formulated without

    更新日期:2019-05-27
  • The Green tensor of Mindlin’s anisotropic first strain gradient elasticity
    Mater. Theory Pub Date : 2019-03-15
    Giacomo Po; Nikhil Chandra Admal; Markus Lazar

    We derive the Green tensor of Mindlin’s anisotropic first strain gradient elasticity. The Green tensor is valid for arbitrary anisotropic materials, with up to 21 elastic constants and 171 gradient elastic constants in the general case of triclinic media. In contrast to its classical counterpart, the Green tensor is non-singular at the origin, and it converges to the classical tensor a few characteristic

    更新日期:2019-03-15
  • GD3: generalized discrete defect dynamics
    Mater. Theory Pub Date : 2019-01-31
    Laurent Capolungo; Vincent Taupin

    A mesoscale model is introduced to study the dynamics of material defects lying at interface junctions. The proposed framework couples the dynamics of discrete dislocation and disclination lines. Disclinations are expected to be natural defects at interface junctions; their presence serving the purpose of accommodating discontinuities in rotation fields at material interface junctions. Crystallography-based

    更新日期:2019-01-31
  • Thermodynamic considerations of same-metal electrodes in an asymmetric cell
    Mater. Theory Pub Date : 2019-01-25
    M. H. Braga; N. S. Grundish; A. J. Murchison; J. B. Goodenough

    An electrochemical cell contains three open thermodynamic systems that, in dynamic equilibrium, equalize their electrochemical potentials with that of their surrounding by forming an electric-double-layer-capacitor at the interface of the electrolyte with each of the two electrodes. Since the electrode/electrolyte interfaces are heterojunctions, the electrochemical potentials or Fermi levels of the

    更新日期:2019-01-25
  • “Irregularization” of systems of conservation laws
    Mater. Theory Pub Date : 2018-08-15
    Hunter Swan; Woosong Choi; Stefanos Papanikolaou; Matthew Bierbaum; Yong S. Chen; James P. Sethna

    We explore new ways of regulating defect behavior in systems of conservation laws. Contrary to usual regularization schemes (such as a vanishing viscosity limit), which attempt to control defects by making them smoother, our schemes result in defects which are more singular, and we thus refer to such schemes as “irregularizations”. In particular, we seek to produce delta shock defects which satisfy

    更新日期:2018-08-15
  • Mixed-mode growth of a multicomponent precipitate in the quasi-steady state regime
    Mater. Theory Pub Date : 2018-05-23
    Tohid Naseri; Daniel Larouche; Rémi Martinez; Francis Breton

    An exact analytical solution of the Fick’s second law was developed and applied to the mixed-mode growth of a multicomponent ellipsoidal precipitate growing with constant eccentricities in the quasi-stationary regime. The solution is exact if the nominal composition, equilibrium concentrations and material properties are assumed constant, and can be applied to compounds having no limitations in the

    更新日期:2018-05-23
  • Annihilation and sources in continuum dislocation dynamics
    Mater. Theory Pub Date : 2018-03-20
    Mehran Monavari; Michael Zaiser

    Continuum dislocation dynamics (CDD) aims at representing the evolution of systems of curved and connected dislocation lines in terms of density-like field variables. Here we discuss how the processes of dislocation multiplication and annihilation can be described within such a framework. We show that both processes are associated with changes in the volume density of dislocation loops: dislocation

    更新日期:2018-03-20
  • Determining Cosserat constants of 2D cellular solids from beam models
    Mater. Theory Pub Date : 2018-01-31
    Stefan Liebenstein; Michael Zaiser

    We present results of a two-scale model of disordered cellular materials where we describe the microstructure in an idealized manner using a beam network model and then make a transition to a Cosserat-type continuum model describing the same material on the macroscopic scale. In such scale transitions, normally either bottom-up homogenization approaches or top-down reverse modeling strategies are used

    更新日期:2018-01-31
  • An analysis of two classes of phase field models for void growth and coarsening in irradiated crystalline solids
    Mater. Theory Pub Date : 2018-01-31
    K. Ahmed; A. El-Azab

    A formal asymptotic analysis of two classes of phase field models for void growth and coarsening in irradiated solids has been performed to assess their sharp-interface kinetics. It was found that the sharp interface limit of type B models, which include only point defect concentrations as order parameters governed by Cahn-Hilliard equations, captures diffusion-controlled kinetics. It was also found

    更新日期:2018-01-31
  • Erratum to: a novel model of third phase inclusions on two phase boundaries
    Mater. Theory Pub Date : 2017-07-28
    Andrew A. Prudil; Michael J. Welland

    Upon publication of the original manuscript (Prudil and Welland 2017) discrepancies were highlighted in Eq. (50) [equation (1) here]. The equation in the original manuscript (Prudil and Welland 2017) erroneously included a factor of 2 on theta and read:$$ \cos \left(2\theta \right)=\frac{\sigma_{\alpha \gamma }}{2{\sigma}_{\alpha \beta }} $$(1) This equation should read as below:$$ \cos \left(\theta

    更新日期:2017-07-28
  • Diffuse-interface polycrystal plasticity: expressing grain boundaries as geometrically necessary dislocations
    Mater. Theory Pub Date : 2017-07-11
    Nikhil Chandra Admal; Giacomo Po; Jaime Marian

    The standard way of modeling plasticity in polycrystals is by using the crystal plasticity model for single crystals in each grain, and imposing suitable traction and slip boundary conditions across grain boundaries. In this fashion, the system is modeled as a collection of boundary-value problems with matching boundary conditions. In this paper, we develop a diffuse-interface crystal plasticity model

    更新日期:2017-07-11
  • Stability and symmetry of ion-induced surface patterning
    Mater. Theory Pub Date : 2017-06-21
    Christopher S. R. Matthes; Nasr M. Ghoniem; Daniel Walgraef

    We present a continuum model of ion-induced surface patterning. The model incorporates the atomic processes of sputtering, re-deposition and surface diffusion, and is shown to display the generic features of the damped Kuramoto-Sivashinsky (KS) equation of non-linear dynamics. Linear and non-linear stability analyses of the evolution equation give estimates of the emerging pattern wavelength and spatial

    更新日期:2017-06-21
  • Why Materials Theory?
    Mater. Theory Pub Date : 2017-05-25
    Anter El-Azab

    Materials science is an interdisciplinary field with the broad objectives of understanding the structure and properties of materials and the discovery of new materials. In his historical account of this field titled The Coming of Materials Science (Cahn et al. 2003), R. W. Cahn referred to the middle of the past century as the time materials science was born out of metallurgy. Materials science has

    更新日期:2017-05-25
  • Fracture as a material sink
    Mater. Theory Pub Date : 2017-05-25
    K. Y. Volokh

    Cracks are created by massive breakage of molecular or atomic bonds. The latter, in its turn, leads to the highly localized loss of material, which is the reason why even closed cracks are visible by a naked eye. Thus, fracture can be interpreted as the local material sink. Mass conservation is violated locally in the area of material failure. We consider a theoretical formulation of the coupled mass

    更新日期:2017-05-25
  • A novel model of third phase inclusions on two phase boundaries
    Mater. Theory Pub Date : 2017-05-25
    Andrew A. Prudil; Michael J. Welland

    A new computationally efficient model of an included phase located at the interface between two other phases is developed by projecting the boundaries of the inclusion onto the boundary between the two other phases. This reduces the 3D problem to one on a 2D surface while still being embedded in 3D space, which significantly reduces computational expense of solving the system. The resulting model is

    更新日期:2017-05-25
  • Formulation of strongly non-local, non-isothermal dynamics for heterogeneous solids based on the GENERIC with application to phase-field modeling
    Mater. Theory Pub Date : 2017-05-25
    Markus Hütter; Bob Svendsen

    The purpose of the current work is the formulation of models for conservative and non-conservative dynamics in solid systems with the help of the General Equation for the Non-Equilibrium Reversible-Irreversible Coupling (GENERIC: e.g., Grmela and Öttinger, Phys. Rev. E 56(6), 6620 (1997); Öttinger and Grmela, Phys. Rev. E 56(6), 6633 (1997)). In this context, the resulting models are inherently spatially

    更新日期:2017-05-25
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