arXiv subjects

Kaushik Bhattacharya

Publications and source records attributed to Kaushik Bhattacharya.

At least 91 records · Page 5Linked to original sources

arXiv2021

Hierarchical multiscale quantification of material uncertainty

The macroscopic behavior of many materials is complex and the end result of mechanisms that operate across a broad range of disparate scales. An imperfect knowledge of material behavior across scales is a source of epistemic uncertainty of the overall material behavior. However, assessing this uncertainty is difficult due to the complex nature of material response and the prohibitive computational cost of integral calculations. In this paper, we exploit the multiscale and hierarchical nature of material response to develop an approach to quantify the overall uncertainty of material response without the need for integral calculations. Specifically, we bound the uncertainty at each scale and then combine the partial uncertainties in a way that provides a bound on the overall or integral uncertainty. The bound provides a conservative estimate on the uncertainty. Importantly, this approach does not require integral calculations that are prohibitively expensive. We demonstrate the framework on the problem of ballistic impact of a polycrystalline magnesium plate. Magnesium and its alloys are of current interest as promising light-weight structural and protective materials. Finally, we remark that the approach can also be used to study the sensitivity of the overall response to particular mechanisms at lower scales in a materials-by-design approach.

physics.comp-ph↗

arXiv2021

Wigner functions in quantum mechanics with a minimum length scale arising from generalized uncertainty principle

In this paper we generalize the concept of Wigner function in the case of quantum mechanics with a minimum length scale arising due to the application of a generalized uncertainty principle (GUP). We present the phase space formulation of such theories following GUP and show that the Weyl transform and the Wigner function does satisfy some of their known properties in standard quantum mechanics. We utilise the generalized Wigner function to calculate the phase space average of the Hamiltonian of a quantum harmonic oscillator satisfying deformed Heisenberg algebra. It is also shown that averages of certain quantum mechanical operators in such theories may restrict the value of the deformation parameter specifying the degree of deformation of Heisenberg algebra. All the results presented are for pure states. The results can be generalized for mixed states.

hep-th↗

arXiv2020

Actuation of cylindrical nematic elastomer balloons

Nematic elastomers are programmable soft materials that display large, reversible and predictable deformation under an external stimulus such as a change in temperature or light. While much of the work in the field has focused on actuation from flat sheets, recent advances in 3D printing and other methods of directed synthesis have motivated the study of actuation of curved shells. Snap-through buckling has been a topic of particular interest. In this work, we present theoretical calculations to motivate another mode of actuation that combines programmable soft materials as well as instabilities associated with large deformation. Specifically, we analyze the deformation of a cylindrical shell of a patterned nematic elastomer under pressure, show that it can undergo an enormous change of volume with changing temperature and suggest its application as a pump with extremely high ejection fraction.

cond-mat.soft↗

arXiv2020

Collective behavior in the kinetics and equilibrium of solid-state photoreaction

There is current interest in developing photoactive materials that deform on illumination and can thus be used for photomechanical actuation. This is attractive since it can be affected at a distance, different frequencies can be used to actuate different modes and to sense, and corrosion-free lightweight fiber optic cables can deliver significant power over long distances. The strategy for developing new photomechanical materials is to first develop photoactive molecules in solution, and then to incorporate these in the solid-state either by crystallization or by inserting them into polymers. This letter shows that the kinetics and the nature of the photo-induced phase transitions are profoundly different in single molecules (solution) and in the solid state using a lattice spin model. In solution, where the molecules act independently, the photoreaction follows first-order kinetics. However, in the solid state where the photoactive molecules interact with each other and therefore behave collectively during reaction, photoreactions follow the sigmoidal kinetics of nucleation and growth as in a first-order phase transition. Further, we find that the exact nature of the photo-induced strain has a critical effect on the kinetics, equilibrium, and microstructure formation. These predictions agree qualitatively with experimental observations, and provide insights for the development of new photoactive materials.

cond-mat.mes-hall↗

arXiv2020

Spectral quadrature for the first principles study of crystal defects: Application to magnesium

We present an accurate and efficient finite-difference formulation and parallel implementation of Kohn-Sham Density (Operator) Functional Theory (DFT) for non periodic systems embedded in a bulk environment. Specifically, employing non-local pseudopotentials, local reformulation of electrostatics, and truncation of the spatial Kohn-Sham Hamiltonian, and the Linear Scaling Spectral Quadrature method to solve for the pointwise electronic fields in real-space and the non-local component of the atomic force, we develop a parallel finite difference framework suitable for distributed memory computing architectures to simulate non-periodic systems embedded in a bulk environment. Choosing examples from magnesium-aluminum alloys, we first demonstrate the convergence of energies and forces with respect to spectral quadrature polynomial order, and the width of the spatially truncated Hamiltonian. Next, we demonstrate the parallel scaling of our framework, and show that the computation time and memory scale linearly with respect to the number of atoms. Next, we use the developed framework to simulate isolated point defects and their interactions in magnesium-aluminum alloys. Our findings conclude that the binding energies of divacancies, Al solute-vacancy and two Al solute atoms are anisotropic and are dependent on cell size. Furthermore, the binding is favorable in all three cases.

physics.comp-ph↗

arXiv2020

Understanding the morphotropic phase boundary of perovskite solid solutions as a frustrated state

Perovskite solid solutions that have a chemical composition A(C$_x$D$_{1-x})$O$_3$ with transition metals C and D substitutionally occupying the B site of a perovskite lattice are attractive in various applications for their dielectric, piezoelectric and other properties. A remarkable feature of these solid solutions is the \emph{morphotropic phase boundary} (MPB), the composition across which the crystal symmetry changes. Critically, it has long been observed that the dielectric and piezoelectric as well as the ability to pole a ceramic increases dramatically at the MPB. While this has motivated much study of perovskite MPBs, a number of important questions about the role of disorder remain unanswered. We address these questions using a new approach based on the random-field Ising model with long-range interactions that incorporates the basic elements of the physics at the meso-scale. We show that the MPB emerges naturally in this approach as a frustrated state where stability is exchanged between two well-defined phases. Specifically, long-range interactions suppress the disorder at compositions away from MPB but are unable to do so when there is an exchange of stability. Further, the approach also predicts a number of experimentally observed features like the fragmented domain patterns and superior ability to pole at the MPB. The insights from this model also suggest the possibility of entirely new materials with strong ferroelectric-ferromagnetic coupling using an MPB.

cond-mat.mes-hall↗

arXiv2020

Multipole Graph Neural Operator for Parametric Partial Differential Equations

One of the main challenges in using deep learning-based methods for simulating physical systems and solving partial differential equations (PDEs) is formulating physics-based data in the desired structure for neural networks. Graph neural networks (GNNs) have gained popularity in this area since graphs offer a natural way of modeling particle interactions and provide a clear way of discretizing the continuum models. However, the graphs constructed for approximating such tasks usually ignore long-range interactions due to unfavorable scaling of the computational complexity with respect to the number of nodes. The errors due to these approximations scale with the discretization of the system, thereby not allowing for generalization under mesh-refinement. Inspired by the classical multipole methods, we propose a novel multi-level graph neural network framework that captures interaction at all ranges with only linear complexity. Our multi-level formulation is equivalent to recursively adding inducing points to the kernel matrix, unifying GNNs with multi-resolution matrix factorization of the kernel. Experiments confirm our multi-graph network learns discretization-invariant solution operators to PDEs and can be evaluated in linear time.

cs.LG↗

arXiv2020

Accelerated computational micromechanics

We present an approach to solving problems in micromechanics that is amenable to massively parallel calculations through the use of graphical processing units and other accelerators. The problems lead to nonlinear differential equations that are typically second order in space and first order in time. This combination of nonlinearity and nonlocality makes such problems difficult to solve in parallel. However, this combination is a result of collapsing nonlocal, but linear and universal physical laws (kinematic compatibility, balance laws), and nonlinear but local constitutive relations. We propose an operator-splitting scheme inspired by this structure. The governing equations are formulated as (incremental) variational problems, the differential constraints like compatibility are introduced using an augmented Lagrangian, and the resulting incremental variational principle is solved by the alternating direction method of multipliers. The resulting algorithm has a natural connection to physical principles, and also enables massively parallel implementation on structured grids. We present this method and use it to study two examples. The first concerns the long wavelength instability of finite elasticity, and allows us to verify the approach against previous numerical simulations. We also use this example to study convergence and parallel performance. The second example concerns microstructure evolution in liquid crystal elastomers and provides new insights into some counter-intuitive properties of these materials. We use this example to validate the model and the approach against experimental observations.

cs.CE↗

arXiv2020

Photomechanical coupling in photoactive nematic elastomers

Photoactive nematic elastomers are soft rubbery solids that undergo deformation when illuminated. They are made by incorporating photoactive molecules like azobenzene into nematic liquid crystal elastomers. Since its initial demonstration in 2001, it has received increasing interest with many recent studies of periodic and buckling behavior. However, theoretical models developed have focused on describing specific deformation modes (e.g., beam bending and uniaxial contraction) in the absence of mechanical loads, with only limited attention to the interplay between mechanical stress and light-induced deformation. This paper explores photomechanical coupling in a photoactive nematic elastomer under both light illumination and mechanical stress. We begin with a continuum framework built on the free energy developed by Corbett and Warner (Phys. Rev. Lett. 2006). Mechanical stress leads to nematic alignment parallel to a uniaxial tensile stress. In the absence of mechanical stress, in the photo-stationary state where the system reaches equilibrium, the nematic director tends to align perpendicular to the polarization of a linearly polarized light. However, sufficient illumination can destroy nematic order through a first-order nematic-isotropic phase transition which is accompanied by a snap through deformation. Combined illumination and mechanical stress can lead to an exchange of stability accompanied by stripe domains. Finally, the stress-intensity phase diagram shows a critical point that may be of interest for energy conversion.

cond-mat.soft↗

arXiv2020

Neural Operator: Graph Kernel Network for Partial Differential Equations

The classical development of neural networks has been primarily for mappings between a finite-dimensional Euclidean space and a set of classes, or between two finite-dimensional Euclidean spaces. The purpose of this work is to generalize neural networks so that they can learn mappings between infinite-dimensional spaces (operators). The key innovation in our work is that a single set of network parameters, within a carefully designed network architecture, may be used to describe mappings between infinite-dimensional spaces and between different finite-dimensional approximations of those spaces. We formulate approximation of the infinite-dimensional mapping by composing nonlinear activation functions and a class of integral operators. The kernel integration is computed by message passing on graph networks. This approach has substantial practical consequences which we will illustrate in the context of mappings between input data to partial differential equations (PDEs) and their solutions. In this context, such learned networks can generalize among different approximation methods for the PDE (such as finite difference or finite element methods) and among approximations corresponding to different underlying levels of resolution and discretization. Experiments confirm that the proposed graph kernel network does have the desired properties and show competitive performance compared to the state of the art solvers.

cs.LG↗

arXiv2020

New class of naked singularities and their observational signatures

By imposing suitable junction conditions on a space-like hyper-surface, we obtain a two-parameter family of possible static configurations from gravitational collapse. These exemplify a new class of naked singularities. We show that these admit a consistent description via a two-fluid model, one of which might be dust. We then study lensing and accretion disk properties of our solution and point out possible differences with black hole scenarios. The distinctive features of our solution, compared to the existing naked singularity solutions in the literature are discussed.

gr-qc↗

arXiv2020

Bounds on Precipitate Hardening of Line and Surface Defects in Solids

The yield behavior of crystalline solids is determined by the motion of defects like dislocations, twin boundaries and coherent phase boundaries. These solids are hardened by introducing precipitates -- small particles of a second phase. It is generally observed that the motion of line defects like dislocations are strongly inhibited or pinned by precipitates while the motion of surface defects like twin and phase boundaries are minimally affected. In this article, we provide insight why line defects are more susceptible to the effect of precipitates than surface defects. Based on mathematical models that describe both types of motion, we show that for small concentrations of a nearly periodic arrangement of precipitates, the critical force that is required for a surface defect to overcome a precipitate is smaller than that required for a line defect. In particular, the critical forces for surface and line defects scale with the radius of precipitates to the second and first power, respectively.

math.AP↗

arXiv2020

Influence of thermomechanical loads on the energetics of precipitation in magnesium aluminum alloys

We use first principles calculations to study the influence of thermomechanical loads on the energetics of precipitation in magnesium-aluminum alloys. Using Density Functional Theory simulations, we present expressions of the energy of magnesium-aluminum binary solid solutions as a function of concentration, strain and temperature. Additionally, from these calculations, we observe an increase in equilibrium volume (and hence the equilibrium lattice constants) with the increase in concentration of magnesium. We also observe an increase in the cohesive energy of solutions with increase in concentration, and also present their dependence on strain. Calculations also show that the formation enthalpy of $β$ phase solutions to be strongly influenced by hydrostatic stress, however the formation enthalpy of $α$ phase solutions remain unaffected by hydrostatic stress. We present an expression of the free energy of any magnesium aluminum solid solution, that takes into account the contributions of strain and temperature. We note that these expressions can serve as input to process models of magnesium-aluminum alloys. We use these expressions to report the influence of strains and temperature on the solubility limits and equilibrium chemical potential in Mg-Al alloys. Finally, we report the influence of thermomechanical loads on the growth of precipitates, where we observe compressive strains along the $c$ axis promotes growth, whereas strains along the $a$ and $b$ directions do not influence the growth of precipitates.

cond-mat.mtrl-sci↗

arXiv2019

Evolution of scalar and vector cosmological perturbations through a bounce in metric $f(R)$ gravity in flat FLRW spacetime

In the present work we present the full treatment of scalar and vector cosmological perturbations in a non-singular bouncing universe in the context of metric $f(R)$ cosmology. Scalar metric perturbations in $f(R)$ cosmology were previously calculated in the Jordan frame, in the present paper we successfully use the Einstein frame to calculate the scalar metric perturbations where the cosmological bounce takes place in the Jordan frame. The Einstein frame picture presented corrects and completes a previous calculation of scalar perturbations and adds new information. Behavior of fluid velocity potential and the pure vector fluid velocity terms are elaborately calculated for the first time in $f(R)$ cosmology for a bouncing universe in presence of exponential gravity. It is shown that the vector perturbations can remain bounded and almost constant during the non-singular bounce in $f(R)$ gravity unlike general relativistic models where we expect the vector perturbations to be growing during the contracting phase and decaying during the expanding phase. The paper shows that the Einstein frame can be used for calculation of scalar and vector metric perturbations in a bouncing universe for most of the cases except the case of asymmetric non-singular bounces.

gr-qc↗

arXiv2019

Photo-Motile Structures

Actuation remains a signifcant challenge in soft robotics. Actuation by light has important advantages: objects can be actuated from a distance, distinct frequencies can be used to actuate and control distinct modes with minimal interference and signifcant power can be transmitted over long distances through corrosion-free, lightweight fiber optic cables. Photo-chemical processes that directly convert photons to configurational changes are particularly attractive for actuation. Various researchers have demonstrated light-induced actuation with liquid crystal elastomers combined with azobenzene photochromes. We present a simple modeling framework and a series of examples that studies actuation by light. Of particular interest is the generation of cyclic or periodic motion under steady illumination. We show that this emerges as a result of a coupling between light absorption and deformation. As the structure absorbs light and deforms, the conditions of illumination change, and this in turn changes the nature of further deformation. This coupling can be exploited in either closed structures or with structural instabilities to generate cyclic motion.

cond-mat.soft↗

arXiv2019

Large scale ab-initio simulations of dislocations

We present a novel methodology to compute relaxed dislocations core configurations, and their energies in crystalline metallic materials using large-scale \emph{ab-intio} simulations. The approach is based on MacroDFT, a coarse-grained density functional theory method that accurately computes the electronic structure but with sub-linear scaling resulting in a tremendous reduction in cost. Due to its implementation in \emph{real-space}, MacroDFT has the ability to harness petascale resources to study materials and alloys through accurate \emph{ab-initio} calculations. Thus, the proposed methodology can be used to investigate dislocation cores and other defects where long range elastic defects play an important role, such as in dislocation cores, grain boundaries and near precipitates in crystalline materials. We demonstrate the method by computing the relaxed dislocation cores in prismatic dislocation loops and dislocation segments in magnesium (Mg). We also study the interaction energy with a line of Aluminum (Al) solutes. Our simulations elucidate the essential coupling between the quantum mechanical aspects of the dislocation core and the long range elastic fields that they generate. In particular, our quantum mechanical simulations are able to describe the logarithmic divergence of the energy in the far field as is known from classical elastic theory. In order to reach such scaling, the number of atoms in the simulation cell has to be exceedingly large, and cannot be achieved with the state-of-the-art density functional theory implementations.

physics.comp-ph↗

arXiv2019

Nonlinear anisotropy growth in Bianchi-I spacetime in metric $f(R)$ cosmology

The present work is related to anisotropic cosmological evolution in metric $f(R)$ theory of gravity. The initial part of the paper develops the general cosmological dynamics of homogeneous anisotropic Bianchi-I spacetime in $f(R)$ cosmology. The anisotropic spacetime is pervaded by a barotropic fluid which has isotropic pressure. The paper predicts nonlinear growth of anisotropy in such spacetimes. In the later part of the paper we display the predictive power of the nonlinear differential equation responsible for the cosmological anisotropy growth in various relevant cases. We present the exact solutions of anisotropy growth in Starobinsky inflation driven by quadratic gravity and exponential gravity theory. Semi-analytical results are presented for the contraction phase in quadratic gravity bounce. The various examples of anisotropy growth in Bianchi-I model universe shows the complex nature of the problem at hand.

gr-qc↗

arXiv2018

Phase-field study of crack nucleation and propagation in elastic - perfectly plastic bodies

Crack initiation and propagation in elastic - perfectly plastic bodies is studied in a phase-field or variational gradient damage formulation. A rate-independent formulation that naturally couples elasticity, perfect plasticity and fracture is presented, and used to study crack initiation in notched specimens and crack propagation using a surfing boundary condition. Both plane strain and plane stress are addressed. It is shown that in plane strain, a plastic zone blunts the notch or crack tip which in turn inhibits crack nucleation and propagation. Sufficient load causes the crack to nucleate or unpin, but the crack does so with a finite jump. Therefore the propagation is intermittent or jerky leaving behind a rough surface. In plane stress, failure proceeds with an intense shear zone ahead of the notch or crack tip and the fracture process is not complete.

cs.CE↗