Integration of self-consistent polycrystal plasticity with dislocation density based hardening laws within an implicit finite element framework: Application to low-symmetry metals

We present an implementation of the viscoplastic self-consistent (VPSC) polycrystalline model in an implicit finite element (FE) framework, which accounts for a dislocation-based hardening law for multiple slip and twinning modes at the micro-scale grain level. The model is applied to simulate the macro-scale mechanical response of a highly anisotropic low-symmetry (orthorhombic) crystal structure. In this approach, a finite element integration point represents a polycrystalline material point and the meso-scale mechanical response is obtained by the mean-field VPSC homogenization scheme. We demonstrate the accuracy of the FE-VPSC model by analyzing the mechanical response and microstructure evolution of α-uranium samples under simple compression/tension and four-point bending tests. Predictions of the FE-VPSC simulations compare favorably with experimental measurements of geometrical changes and microstructure evolution. Specifically, the model captures accurately the tension–compression asymmetry of the material associated with twinning, as well as the rigidity of the material response along the hard-to-deform crystallographic orientations.     

Rebuttal of “Existence of attractor and control of a 3D differential system” by Z. Wang

A paper, ??Existence of attractor and control of a 3D differential system,?? was published in the journal Nonlinear Dynamics. The author tries to prove the existence of horseshoe chaos by means of the Shilnikov criterion. To do that, he uses the undetermined coefficient method to analytically demonstrate the existence of heteroclinic orbits in a Lorenz-like system. Unfortunately, his proof is not correct for two reasons. Firstly, he considers an odd function to represent the heteroclinic orbit whereas such an orbit joining two saddle-focus equilibria can never have that symmetry. Secondly, he looks for a structurally unstable Shilnikov heteroclinic orbit by means of uniformly convergent series expansions: This would imply that the dynamical object found is structurally stable.     

Understanding the enhanced synchronization of delay-coupled networks with fluctuating topology

We study the dynamics of networks with coupling delay, from which the connectivity changes over time. The synchronization properties are shown to depend on the interplay of three time scales: the internal time scale of the dynamics, the coupling delay along the network links and time scale at which the topology changes. Concentrating on a linearized model, we develop an analytical theory for the stability of a synchronized solution. In two limit cases, the system can be reduced to an “effective” topology: in the fast switching approximation, when the network fluctuations are much faster than the internal time scale and the coupling delay, the effective network topology is the arithmetic mean over the different topologies. In the slow network limit, when the network fluctuation time scale is equal to the coupling delay, the effective adjacency matrix is the geometric mean over the adjacency matrices of the different topologies. In the intermediate regime, the system shows a sensitive dependence on the ratio of time scales, and on the specific topologies, reproduced as well by numerical simulations. Our results are shown to describe the synchronization properties of fluctuating networks of delay-coupled chaotic maps.     

Simplified box orbitals for molecules containing atoms beyond Ar

Simplified Box Orbitals (SBOs) are a kind of spatially restricted basis functions with a similar use to Slater functions, but fulfilling an exact version of the zero-differential overlap approximation. These functions also allow for a drastic reduction in the number of bielectronic integrals when dealing with huge systems, and can be adapted to study confined systems such as molecules in solution. In previous studies, the necessary SBOs parameters to be used for different elements were defined. However, the accuracy of those basis functions decreases with the atomic number of the atoms under study, and therefore their use was discouraged beyond the Ar atom. In the present study, we verify that slightly increasing the terms of SBOs for a better definition, is enough to correctly handling atoms beyond Ar. This, together with other improvements exposed in this work, allowed obtaining accurate SBOs for K–Kr atoms. To make possible the use of SBOs in standard quantum chemistry calculation software, Gaussian expansions to the proposed basis functions–were achieved. Then, simple formulas for directly obtaining those expansions were deduced. Finally, the results of an SZ basis set of the proposed SBOs are analysed and compared with a similar STO basis set.     

High performing magnesium aluminate-coated separator for lithium batteries

A high performing and thermally stable magnesium aluminate (MgAl₂O₄) coated on both sides of Celgard 2320 for applications in lithium batteries was prepared. The MgAl₂O₄-coated membrane was thermally stable up to 440 °C and capable of up-taking electrolytes up to 250%. The contact angle of MgAl₂O₄-coated membrane was lower (21°) than that of uncoated membrane. The MgAl₂O₄-coated ceramic separator exhibited appreciable ionic conductivity and better compatibility with lithium metal anode. Finally, a 2032-type coin cell comprising Li/MgAl₂O₄-coated separator/LiFePO₄ was assembled and its charge-discharge behavior was analyzed at 0.1, 0.5, and 1 C-rates. A stable discharge capacity was achieved even at 1 C-rate which qualifies this MgAl₂O₄-coated membrane for lithium battery applications.

Open image in new window

Graphical abstract ?

     

On the quantum CTRW approach

The concept of continuous-time random walk is generalized into the quantum approach using a completely positive map. This approach introduces in a phenomenological way the concept of disorder in the transport problem of a quantum open system. If the waiting-time of the continuous-time renewal approach is exponential we recover a semigroup for a dissipative quantum walk. Two models of non-Markovian evolution have been solved considering different types of waiting-time functions.     

Investigating generation mechanisms of tyre/road noise by speed exponent analysis

The purpose of this study is to clarify the influence of air-pumping related noise sources on typical tyre/road noise. The aim is to increase the understanding of noise generation mechanisms and catalyse the development of existing tyre/road noise simulation tools. The speed dependency of measured and simulated tyre/road noise is analysed and the results show that a large part of the noise can be explained by a high speed exponent traditionally connected with air-pumping mechanisms. Surprisingly, this is also the case for rough road surfaces which are expected to mainly generate noise by tyre vibrations. It is also found that vehicle wind noise may have a strong influence on the pass-by noise and care must be taken when analysing measurement data of quiet tyre/road combinations. Even simulated tyre/road noise shows higher speed exponents than what is anticipated without the inclusion of any type of air-pumping mechanism in the model. It is concluded that it is unfeasible to separate noise created by tyre vibrations from noise created by air-pumping with a speed exponent analysis due to the overlap in the speed exponents connected with the different generation mechanisms.