Indian Institute of Technology Palakkad&nbsp;(IIT Palakkad or IIT PKD) is a public autonomous&nbsp;engineering&nbsp;and&nbsp;research&nbsp;institute located in&nbsp;Palakkad,&nbsp;Kerala. It was&nbsp;one of the five new&nbsp;IITs&nbsp;proposed in the&nbsp;2014 Union budget of India. The campus was inaugurated on 3 August 2015. The institute has 94 faculty, 978 students, and 63 non-teaching staffs.

IT Palakkad currently offers four-year Bachelor of Technology (B.Tech) and two years MS programmes in 8 different engineering disciplines including&nbsp;Computer Science, Electrical, Mechanical, Civil among others.

&nbsp;

IIT Palakkad

In soft amorphous materials, shear cessation after large shear deformation leads to structures having residual shear stress. The origin of these states and the distribution of the local shear stresses within the material is not well understood, despite its importance for the change in material properties and consequent applications. In this work, we use molecular dynamics simulations of a model dense non-Brownian soft amorphous material to probe the non-trivial relaxation process towards a residual stress state. We find that, similar to thermal glasses, an increase in shear rate prior to the shear cessation leads to lower residual stress states. We rationalise our findings using a mesoscopic elasto-plastic description that explicitly includes a long range elastic response to local shear transformations. We find that after flow cessation the initial stress relaxation indeed depends on the pre-sheared stress state, but the final residual stress is majorly determined by newly activated plastic events occurring during the relaxation process. Our simplified coarse grained description not only allows to capture the phenomenology of residual stress states but also to rationalise the altered material properties that are probed using small and large deformation protocols applied to the relaxed material.

Department of Physics

World University root node

Fulltext

Soft Matter

Residual stress in athermal soft disordered solids: insights from microscopic and mesoscale models

Bulletin of the American Physical Society

Crystal nucleation and liquid-liquid transition in deeply supercooled silicon

We study the kinetics of crystallization in deeply supercooled liquid silicon employing computer simulations and the Stillinger-Weber three-body potential. The free energy barriers to crystallization are computed using umbrella sampling Monte Carlo simulations and from unconstrained molecular dynamics simulations using a mean first passage time formulation. We focus on state points that have been described in earlier work [S. Sastry and C. A. Angell, Nat. Mater. 2, 739 (2003)] as straddling a liquid-liquid phase transition (LLPT) between two metastable liquid states. It was argued subsequently [Ricci et al., Mol. Phys. 117, 3254 (2019)] that the apparent transition is due to the loss of metastability of the liquid state with respect to the crystalline state. The presence of a barrier to crystallization for these state points is therefore of importance to ascertain, which we investigate, with due attention to ambiguities that may arise from the choice of order parameters. We find a well-defined free energy barrier to crystallization and demonstrate that both umbrella sampling and mean first passage time methods yield results that agree quantitatively. Our results thus provide strong evidence against the possibility that the liquids at state points close to the reported LLPT exhibit slow, spontaneous crystallization, but they do not address the existence of a LLPT (or lack thereof). We also compute the free energy barriers to crystallization at other state points over a broad range of temperatures and pressures and discuss the effect of changes in the microscopic structure of the metastable liquid on the free energy barrier heights. © 2021 Author(s).

Journal of Chemical Physics

Thermodynamics and kinetics of crystallization in deeply supercooled Stillinger-Weber silicon

Prestress in amorphous solids bears the memory of their formation and plays a profound role in their mechanical properties, from stiffening or softening elastic moduli to shifting frequencies of vibrational modes, as well as directing yielding and solidification in the nonlinear regime. Here we develop a set of mathematical tools to investigate elasticity of prestressed discrete networks, which disentangles the effects from disorder in configuration and disorder in prestress. Applying these methods to prestressed triangular lattices and a computational model of amorphous solids, we demonstrate the importance of prestress on elasticity and reveal a number of intriguing effects caused by prestress, including strong spatial heterogeneity in stress-response unique to prestressed solids, power-law distribution of minimal dipole stiffness and a new criterion to classify floppy modes.

arXiv preprint arXiv:2110.

Prestressed elasticity of amorphous solids

In three-dimensional computer simulations of model non-Brownian jammed suspensions, we compute the time required to reach homogeneous flow upon yielding, by analyzing stresses and particle packing at different shear rates, with and without confinement. We show that the stress overshoot and persistent shear banding preceding the complete fluidization are controlled by the presence of overconstrained microscopic domains in the initial solids. Such domains, identifiable with icosahedrally packed regions in the model used, allow for stress accumulation during the shear startup. Their structural reorganization under deformation controls the emergence and the persistence of the shear banding. © 2020 American Physical Society.

Physical Review E

Emergence and persistence of flow inhomogeneities in the yielding and fluidization of dense soft solids

We have designed three-dimensional numerical simulations of a soft spheres model, with size polidispersity and in athermal conditions, to study the transient shear banding that occurs during yielding of jammed soft solids. We analyze the effects of different types of drag coefficients used in the simulations and compare the results obtained using Lees-Edwards periodic boundary conditions with the case in which the same model solid is confined between two walls. The specific damping mechanism and the different boundary conditions indeed modify the load curves and the velocity profiles in the transient regime. Nevertheless, we find that the presence of a stress overshoot and of a related transient banding phenomenon, for large enough samples, is a robust feature for overdamped systems, where their presence do not depend on the specific drag used and on the different boundary conditions. © 2020 American Physical Society.

Computational study of transient shear banding in soft jammed solids

States of self-stress in disordered solids

Yielding and transient shear banding in soft jammed solids

APS March Meeting Abstracts 2019, F59.

States of self stress in disordered solids: memory, heterogeneity and yielding

In this work we develop a theoretical framework for the localization of flow in the steadily flowing regime of sheared disordered solids with inertial dynamics on a microscopic scale. To this aim we perform rheology studies at fixed shear rate on a 3D model of dense disordered solid. Our particle based simulations reveal the existence of heterogeneous shear-profiles in the stationary flow under homogeneous driving conditions. To rationalize this result, we propose a continuum model that couples the dynamics of the local flow to the evolution of a kinetic temperature field. A linear stability analysis of this theory predicts the minimum system size necessary for the flow instability to develop. This prediction as well as the velocity profiles obtained from this continuum model are in good agreement with the results from the particle based simulations.

arXiv preprint arXiv:1812.

Permanent shear localization in dense disordered materials due to microscopic inertia

We use a combination of confocal microscopy, rheology, and molecular dynamics simulations to investigate jammed emulsions under shear, by analyzing the 3D droplets rearrangements in the shear frame. Our quantitative analysis of local dynamics reveals elementary nonaffine rearrangements that underlie the onset of the flow at small strains. We find that the mechanism of unjamming and the upturn in the material flow curve are associated to a qualitative change in spatiotemporal correlations of such rearrangements with the applied shear rate. At high shear rates, droplet clusters follow coordinated, stringlike motion. Conversely, at low shear rates, the elementary nonaffine rearrangements exhibit longer-ranged correlations, with complex spatiotemporal patterns. The 3D microscopic details provide novel insights into the specific features of the material flow curve, common to a large class of technologically relevant soft disordered solids and new fundamental ingredients for constitutive models. © 2018 American Physical Society.

Physical Review Letters

Rate Dependence of Elementary Rearrangements and Spatiotemporal Correlations in the 3D Flow of Soft Solids

Anomalous behaviour in density, diffusivity, and structural order is investigated for silicon modeled by the Stillinger-Weber potential by performing molecular dynamics simulations. As previously reported in the case of water [J. R. Errington and P. G. Debenedetti, Nature (London) 409, 318 (2001)] and silica [M. S. Shell, P. G. Debenedetti, and A. Z. Panagiotopoulos, Phys. Rev. E 66, 011202 (2002)], a cascading of thermodynamic, dynamic, and structural anomalous regions is also observed in liquid silicon. The region of structural anomaly includes the region of diffusivity anomaly, which in turn encompasses the region of density anomaly (which is unlike water but similar to silica). In the region of structural anomaly, a tight correlation between the translational and tetrahedrality order parameter is found, but the correlation is weaker when a local orientational order parameter (q3) is used as a measure of tetrahedrality. The total excess entropy and the pair correlation entropy are computed across the phase diagram and the correlation between the excess entropy and the regions of anomalies in the phase diagram of liquid silicon is examined. Scaling relations associating the excess entropy with the diffusion coefficient show considerable deviation from the quasi-universal behaviour observed in hard-sphere and Lennard-Jones liquids and some liquid metals. Excess entropy based criteria for diffusivity and structural anomalies fail to capture the observed regions of anomaly. © 2014 AIP Publishing LLC.

Nesting of thermodynamic, structural, and dynamic anomalies in liquid silicon

By modifying the tetrahedrality (the strength of the three body interactions) in the well-known Stillinger-Weber model for silicon, we study the diffusivity of a series of model liquids as a function of tetrahedrality and temperature at fixed pressure. Previous work has shown that at constant temperature, the diffusivity exhibits a maximum as a function of tetrahedrality, which we refer to as the diffusivity anomaly, in analogy with the well-known anomaly in water upon variation of pressure at constant temperature. We explore to what extent the structural and thermodynamic changes accompanying changes in the interaction potential can help rationalize the diffusivity anomaly, by employing the Rosenfeld relation between diffusivity and the excess entropy (over the ideal gas reference value), and the pair correlation entropy, which provides an approximation to the excess entropy in terms of the pair correlation function. We find that in the modified Stillinger-Weber liquids, the Rosenfeld relation works well above the melting temperatures but exhibits deviations below, with the deviations becoming smaller for smaller tetrahedrality. Further we find that both the excess entropy and the pair correlation entropy at constant temperature go through maxima as a function of the tetrahedrality, thus demonstrating the close relationship between structural, thermodynamic, and dynamical anomalies in the modified Stillinger-Weber liquids. © 2014 AIP Publishing LLC.

Diffusivity anomaly in modified Stillinger-Weber liquids

Advances in Chemical Physics

Liquid-liquid phase transition in supercooled silicon

Jawaharlal Nehru Centre for Advanced Scientific Research, Bengaluru

Phase Behaviour of Supercooled Liquid Silicon

A novel liquid-liquid phase transition has been investigated for a wide variety of pure substances, including water, silica and silicon. From computer simulations using the Stillinger-Weber (SW) classical empirical potential, Sastry and Angell demonstrated a first order liquid-liquid transition in supercooled silicon at zero pressure, supported by subsequent experimental and simulation studies. Whether the line of such first order transitions will terminate at a critical point, expected to lie at negative pressures, is presently a matter of debate. Here we report evidence for a liquid-liquid critical point at negative pressures, from computer simulations using the SW potential. We identify T c μ1,120±12 K, P c μ '0.60 ± 0.15 GPa as the critical temperature and pressure. We construct the phase diagram of supercooled silicon, which reveals the interconnection between thermodynamic anomalies and the phase behaviour of the system as suggested in previous works. We also observe a strong relationship between local geometry (quantified by the coordination number) and diffusivity, both of which change dramatically with decreasing temperature and pressure. © 2011 Macmillan Publishers Limited. All rights reserved.