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K. P. N. Murthy

Publications and source records attributed to K. P. N. Murthy.

At least 19 recordsLinked to original sources

Partial Equilibration Scenario in 3D athermal martensites quenched below first-order transition temperatures

To test a Partial Equilibration Scenario (PES) of Ritort and colleagues, we do Monte Carlo simulations of discretized-strain spin models, for four 3D martensitic structural transitions under quenches to a bath temperature $T <T_0$ below a first-order transition. The ageing system faces entropy barriers, in {\it searches} for energy-lowering passages between quasi-microcanonical energy shells. We confirm the PES signature of an exponential-tail distribution of intermittent heat releases to the bath, scaled in an effective temperature, that in our case, depends on the quench. When its inverse $β_{eff} (T) \equiv 1/T_{eff} (T) $ vanishes below a `martensite start' temperature $T_1$ of avalanche conversions, then entropy barriers vanish. When this search temperature $T_{eff} (T)$ vanishes, PES cooling is arrested, as entropy barriers diverge. We find a {\it linear} vanishing of $T_{eff}(T)\sim T_d -T$, below a delay-divergence temperature $T_d$ in between, $T_1 < T_d < T_0$. Martensitic conversion delays $e^{1/T_{eff}} \sim e^{1/(T_d -T)}$ thus have Vogel-Fulcher-Tammann like divergences. Post-quench delay data extracted from simulations and athermal martensitic alloys, are both consistent with predictions.

cond-mat.stat-mech

Understanding glass-like Vogel-Fulcher-Tammann equilibration times: microcanonical effective temperatures in quenched 3D martensites

We do Monte Carlo simulations of four 3D structural transitions, with vector-spin models of their martensitic strain domains under quenches to $T$, to test a generic post-quench Partial Equilibration Scenario (PES) of Ritort. We indeed confirm that energy-lowering passages between fixed-energy shells induce a signature PES distribution of an exponential tail in heat releases, scaled in an effective search temperature. A linear vanishing of this $T_{eff}(T)\sim T_d -T$ at a temperature $T_d$ where PES passage-searches freeze, explains the Vogel-Fulcher like divergence of equilibration times $ e^{1/ T_{eff} (T)}\sim e^{1/(T_d -T)}$, extracted from incubation-time delays of simulations and martensitic alloys.

cond-mat.stat-mech

Applicability of hybrid planar films of biaxial nematics for in-plane switching:A detailed Monte Carlo study

Equilibrium director structures in two thin hybrid planar films of biaxial nematics are investigated through Markov chain Monte Carlo simulations based on a lattice Hamiltonian model within the London dispersion approximation. While the substrates of the two films induce similar anchoring influences on the long axes of the liquid crystal molecules (viz. planar orientation at one end and perpendicular, or homeotropic, orientations at the other), they differ in their coupling with the minor axes of the molecules. In Type-A film the substrates do not interact with the minor axes at all (which is experimentally relatively more amenable), while in Type-B, the orientations of the molecular axes at the surface layer are influenced as well by their biaxial coupling with the surface. Both films exhibit expected bending of the director associated with ordering of the molecular long axes due to surface anchoring. Simulation results indicate that the Type-A film hosts stable and noise free director structures in the biaxial nematic phase of the LC medium, resulting from dominant ordering of one of the minor axes in the plane of the substrates. High degree of this stable order thus developed could be of practical interest for in-plane switching applications with an external field. Type-B film, on the other hand, experiences competing interactions among the minor axes, due to incompatible anchoring influences at the bounding substrates, apparently leading to frustration, and hence to noisy equilibrium director structures.

cond-mat.soft

Metropolis and Wang-Landau Algorithms

Metropolis algorithm has been extensively employed for simulating a canonical ensemble and estimating macroscopic properties of a closed system at any desired temperature. A mechanical property, like energy can be calculated by averaging over a large number of micro states of the stationary Markov chain generated by the Metropolis algorithm. However thermal properties like entropy, and free energies are not easily accessible. A method called umbrella sampling was proposed some forty years ago for this purpose. Ever since, umbrella sampling has undergone several metamorphoses and we have now multi canonical Monte Carlo, entropic sampling, flat histogram methods, Wang-Landau algorithm etc. In these talks I shall tell you of Metropolis algorithm for estimating mechanical properties and of Wang-Landau algorithm for estimating both mechanical and thermal properties of an equilibrium system. I shall make these lectures as pedagogical and self-contained as possible.

cond-mat.stat-mech

Complex free energy landscapes in biaxial nematics and role of repulsive interactions : A Wang - Landau study

General quadratic Hamiltonian models, describing interaction between crystal molecules (typically with $D_{2h}$ symmetry) take into account couplings between their uniaxial and biaxial tensors. While the attractive contributions arising from interactions between similar tensors of the participating molecules provide for eventual condensation of the respective orders at suitably low temperatures, the role of cross-coupling between unlike tensors is not fully appreciated. Our recent study with an advanced Monte Carlo technique (entropic sampling) showed clearly the increasing relevance of this cross term in determining the phase diagram, contravening in some regions of model parameter space, the predictions of mean field theory and standard Monte Carlo simulation results. In this context, we investigated the phase diagrams and the nature of the phases therein, on two trajectories in the parameter space: one is a line in the interior region of biaxial stability believed to be representative of the real systems, and the second is the extensively investigated parabolic path resulting from the London dispersion approximation. In both the cases, we find the destabilizing effect of increased cross-coupling interactions, which invariably result in the formation of local biaxial organizations inhomogeneously distributed. This manifests as a small, but unmistakable, contribution of biaxial order in the uniaxial phase.The free energy profiles computed in the present study as a function of the two dominant order parameters indicate complex landscapes, reflecting the difficulties in the ready realization of the biaxial phase in the laboratory.

cond-mat.soft

A new truncation scheme for BBGKY hierarchy: conservation of energy and time reversibility

We propose a new truncation scheme for Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy. We approximate the three particle distribution function $f_{3}(1,2,3,t)$ in terms of $f_{2}(1,2,t)$, $f_{1}(3,t)$ and two point correlation functions $\left\lbrace g_{2}(1,3,t), g_{2}(2,3,t)\right\rbrace $. Further $f_{2}$ is expressed in terms of $f_{1}(1,t)$ and $g_{2}(1,2,t)$ to close the hierarchy, resulting a set of coupled kinetic equations for $f_{1}$ and $g_{2}$. In this paper we show that, for velocity independent correlations, the kinetic equation for $f_{1}$ reduces to the model proposed by Martys[Martys N S 1999 \textit{IJMPC} \textbf{10} 1367-1382]. In the steady state limit, the kinetic equation for $g_{2}$ reduces to Born-Green-Yvon (BGY) hierarchy for homogeneous density. We also prove that the present scheme respects the energy conservation and under specific circumstances, time symmetry \textit{i.e.,} $\displaystyle \frac{dH(t)}{dt} = 0$ where $H(t)$ refers to the Boltzmann's H-function.

cond-mat.stat-mech

Reexamination of the mean-field phase diagram of biaxial nematic liquid crystals: Insights from Monte Carlo studies

Investigations of the phase diagram of biaxial liquid crystal systems through analyses of general Hamiltonian models within the simplifications of mean-field theory (MFT), as well as by computer simulations based on microscopic models, are directed towards an appreciation of the role of the underlying molecular-level interactions to facilitate its spontaneous condensation into a nematic phase with biaxial symmetry. Continuing experimental challenges in realising such a system unambiguously, despite encouraging predictions from MFT for example, are requiring more versatile simulational methodologies capable of providing insights into possible hindering barriers within the system, typically gleaned through its free energy dependences on relevant observables as the system is driven through the transitions. The recent brief report from this group [B. Kamala Latha, et. al., Phys. Rev. E 89, 050501 (R), 2014] summarizing the outcome of detailed Monte Carlo simulations carried out employing entropic sampling technique, suggested a qualitative modification of the MFT phase diagram as the Hamiltonian is asymptotically driven towards the so-called partly-repulsive regions. It was argued that the degree of the (cross) coupling between the uniaxial and biaxial tensor components of neighbouring molecules plays a crucial role in facilitating, or otherwise, a ready condensation of the biaxial phase, suggesting that this could be a plausible f actor in explaining the experimental difficulties. In this paper, we elaborate this point further, providing additional evidences from curious variations of free-energy profiles with respect to the relevant orientational order parameters, at different temperatures bracketing the phase transitions.

cond-mat.soft

Re-equilibration after quenches in athermal martensites:Conversion-delays for vapour to liquid domain-wall phases

Entropy barriers and ageing states appear in martensitic structural-transition models, slowly re-equilibrating after temperature quenches, under Monte Carlo dynamics. Concepts from protein folding and ageing harmonic oscillators turn out to be useful in understanding these nonequilibrium evolutions. We show how the athermal, non-activated delay time for seeded parent-phase austenite to convert to product-phase martensite, arises from an identified entropy barrier in Fourier space. In an ageing state of low Monte Carlo acceptances, the strain structure factor makes constant-energy searches for rare pathways, to enter a Brillouin zone `golf hole' enclosing negative energy states, and to suddenly release entropically trapped stresses. In this context, a stress-dependent effective temperature can be defined, that re-equilibrates to the quenched bath temperature.

cond-mat.mtrl-sci

Phase Transition in a Bond Fluctuating Lattice Polymer

This report deals with phase transition in Bond Fluctuation Model (BFM) of a linear homo polymer on a two dimensional square lattice. Each monomer occupies a unit cell of four lattice sites. The condition that a lattice site can at best be a part of only one monomer ensures self avoidance and models excluded volume effect. We have simulated polymers with number of monomers ranging from 10 to 50 employing Boltzmann and non-Boltzmann Monte Carlo simulation techniques. To detect and characterize phase transition we have investigated heat capacity through energy fluctuations, Landau free energy profiles and Binder's fourth cumulant. We have investigated (1) free standing polymer (2) polymer in the presence of of an attracting wall and (3) polymer confined between two attracting walls. In general we find there are two transitions as we cool the system. The first occurs at relatively higher temperature. The polymer goes from an extended coil to a collapsed globule conformation. This we call collapse transition. We find that this transition is first order. The second occurs at a lower temperature in which the polymer goes from a collapsed phase to a very compact crystalline phase. This transition is also discontinuous. We find that in the presence of wall(s) the collapse transition occurs at lower temperature compared to a free standing polymer.

cond-mat.soft

flatIGW - an inverse algorithm to compute the Density of States of lattice Self Avoiding Walks

We show that the Density of States (DoS) for lattice Self Avoiding Walks can be estimated by using an inverse algorithm, called flatIGW, whose step-growth rules are dynamically adjusted by requiring the energy histogram to be locally flat. Here, the (attractive) energy associated with a configuration is taken to be proportional to the number of non-bonded nearest neighbor pairs (contacts). The energy histogram is able to explicitly direct the growth of a walk because the step-growth rule of the Interacting Growth Walk \cite{IGW} samples the available nearest neighbor sites according to the number of contacts they would make. We have obtained the complex Fisher zeros corresponding to the DoS, estimated for square lattice walks of various lengths, and located the $θ$ temperature by extrapolating the finite size values of the real zeros to their asymptotic value, $\sim 1.49$ (reasonably close to the known value, $\sim 1.50$ \cite{barkema}).

cond-mat.stat-mech

Nematic liquid crystals in contact with geometrically and chemically patterned substrates: A Monte Carlo Study

Nematic liquid crystals confined to geometrically as well as chemically patterned substrate on one end and a flat substrate with strong anchoring on the other is studied using non-Boltzmann Monte Carlo methods. We observe significant deviations from the continuum-based predictions of the phase diagram which was studied as a function of tilt angle at the top substrate and thickness of the cell. Onset of biaxiality at larger tilt angles at the top substrate is observed. A phase shift introduced between the geometrical and chemical pattern has significant effect on the director structures in the system.

cond-mat.soft

Liquid crystal films on curved surfaces: An entropic sampling study

The confining effect of a spherical substrate inducing anchoring (normal to the surface) of rod-like liquid crystal molecules contained in a thin film spread over it has been investigated with regard to possible changes in the nature of the isotropic-to-nematic phase transition as the sample is cooled. The focus of these Monte Carlo simulations is to study the competing effects of the homeotropic anchoring due to the surface inducing orientational ordering in the radial direction and the inherent uniaxial order promoted by the intermolecular interactions. By adopting entropic sampling procedure, we could investigate this transition with a high temperature precision, and we studied the effect of the surface anchoring strength on the phase diagram for a specifically chosen geometry. We find that there is a threshold anchoring strength of the surface below which uniaxial nematic phase results, and above which the isotropic fluid cools to a radially ordered nematic phase, besides of course expected changes in the phase transition temperature with the anchoring strength. In the vicinity of the threshold anchoring strength we observe a bistable region between these two structures, clearly brought out by the characteristics of the corresponding microstates constituting the entropic ensemble.

cond-mat.soft

A growth walk model for estimating the canonical partition function of Interacting Self Avoiding Walk

We have explained in detail why the canonical partition function of Interacting Self Avoiding Walk (ISAW), is exactly equivalent to the configurational average of the weights associated with growth walks, such as the Interacting Growth Walk (IGW), if the average is taken over the entire genealogical tree of the walk. In this context, we have shown that it is not always possible to factor the the density of states out of the canonical partition function if the local growth rule is temperature-dependent. We have presented Monte Carlo results for IGWs on a diamond lattice in order to demonstrate that the actual set of IGW configurations available for study is temperature-dependent even though the weighted averages lead to the expected thermodynamic behavior of Interacting Self Avoiding Walk (ISAW).

cond-mat.stat-mech

Flat Energy histogram version for Interacting Growth Walk

Interacting Growth Walks is a recently proposed stochastic model for studying the coil-globule transition of linear polymers. We propose a flat energy histogram version for Interacting Growth Walk. We demonstrate the algorithm on two dimensional square and triangular lattices by calculating the density of energy states of Interacting Self Avoiding Walks.

cond-mat.stat-mech

MIMO detection employing Markov Chain Monte Carlo

We propose a soft-output detection scheme for Multiple-Input-Multiple-Output (MIMO) systems. The detector employs Markov Chain Monte Carlo method to compute bit reliabilities from the signals received and is thus suited for coded MIMO systems. It offers a good trade-off between achievable performance and algorithmic complexity.

cs.GL

Coil-Globule transition of a single short polymer chain - an exact enumeration study

We present an exact enumeration study of short SAWs in two as well as three dimensions that addresses the question, `what is the shortest walk for which the existence of all the three phases - coil, globule and the {\it theta} - could be demonstrated'. Even though we could easily demonstrate the coil and the globule phases from Free Energy considerations, we could demonstrate the existence of a {\it theta} phase only by using a scaling form for the distribution of gyration radius. That even such short walks have a scaling behavior is an unexpected result of this work.

cond-mat.stat-mech

Phase transition in liquid crystal elastomer - a Monte Carlo study employing non-Boltzmann sampling

We investigate Isotropic - Nematic transition in liquid crystal elastomers employing non-Boltzmann Monte Carlo techniques. We consider a lattice model of a liquid elastomer and Selinger-Jeon-Ratna Hamiltonian which accounts for homogeneous/inhomogeneous interactions among liquid crystalline units, interaction of local nematics with global strain, and with inhomogeneous external fields and stress. We find that when the local director is coupled strongly to the global strain the transition is strongly first order; the transition softens when the coupling becomes weaker. Also the transition temperature decreases with decrease of coupling strength. Besides we find that the nematic order scales nonlinearly with global strain especially for strong coupling and at low temperatures.

cond-mat.soft