arXiv subjects

Prashant Singh

Publications and source records attributed to Prashant Singh.

At least 73 records · Page 4Linked to original sources

arXiv2022

Efficient machine-learning model for fast assessment of elastic properties of high-entropy alloys

We combined descriptor-based analytical models for stiffness-matrix and elastic-moduli with mean-field methods to accelerate assessment of technologically useful properties of high-entropy alloys, such as strength and ductility. Model training for elastic properties uses Sure-Independence Screening (SIS) and Sparsifying Operator (SO) method yielding an optimal analytical model, constructed with meaningful atomic features to predict target properties. Computationally inexpensive analytical descriptors were trained using a database of the elastic properties determined from density functional theory for binary and ternary subsets of Nb-Mo-Ta-W-V refractory alloys. The optimal Elastic-SISSO models, extracted from an exponentially large feature space, give an extremely accurate prediction of target properties, similar to or better than other models, with some verified from existing experiments. We also show that electronegativity variance and elastic-moduli can directly predict trends in ductility and yield strength of refractory HEAs, and reveals promising alloy concentration regions.

cond-mat.mtrl-sci↗

arXiv2022

Machine-learning enabled thermodynamic model for the design of new rare-earth compounds

We employ a descriptor based machine-learning approach to assess the effect of chemical alloying on formation-enthalpy of rare-earth intermetallics. Application of machine-learning approaches in rare-earth intermetallic design have been sparse due to limited availability of reliable datasets. In this work, we developed an `in-house' rare-earth database with more than 600$+$ compounds, each entry was populated with formation enthalpy and related atomic features using high-throughput density-functional theory (DFT). The SISSO (sure independence screening and sparsifying operator) based machine-learning method with meaningful atomic features was used for training and testing the formation enthalpies of rare earth compounds. The complex lattice function coupled with the machine-learning model was used to explore the effect of transition metal alloying on the energy stability of Ce based cubic Laves phases (MgCu$_{2}$ type). The SISSO predictions show good agreement with high-fidelity DFT calculations and X$-$ray powder diffraction measurements. Our study provides quantitative guidance for compositional considerations within a machine-learning model and discovering new metastable materials. The electronic-structure of Ce$-$Fe$-$Cu based compound was also analyzed in$-$depth to understand the electronic origin of phase stability. The interpretable analytical models in combination with density$-$functional theory and experiments provide a fast and reliable design guide for discovering technologically useful materials.

cond-mat.mtrl-sci↗

arXiv2022

Crossover behaviours exhibited by fluctuations and correlations in a chain of active particles

We study motion of tagged particles in a harmonic chain of active particles. We consider three models of active particle dynamics - run and tumble particle, active Ornstein-Uhlenbeck particle and active Brownian particle. We investigate the variance, auto correlation, covariance and unequal time cross correlation of two tagged particles. For all three models, we observe that the mean squared displacement undergoes a crossover from the super-diffusive $\sim t^μ$ scaling for $t \ll τ_A$ ($τ_A$ being the time scale arising due to the activity) to the sub-diffusive $\sim \sqrt{t}$ scaling for $t \gg τ_A$, where $μ= \frac{3}{2}$ for RTP, $μ= \frac{5}{2}$ for AOUP. For the $x$ and $y$-coordinates of ABPs we get $μ=\frac{7}{2}$ and $μ=\frac{5}{2}$ respectively. We show that these crossover behaviours in each case can be described by appropriate crossover function that connects these two scaling regimes. We compute these crossover functions explicitly. In addition, we also find that the equal and unequal time auto and cross correlations obey interesting scaling forms in the appropriate limits of the observation time $t$. The associated scaling functions are rigorously derived in all cases. All our analytical results are well supported by the numerical simulations.

cond-mat.stat-mech↗

arXiv2022

First-passage Brownian functionals with stochastic resetting

We study the statistical properties of first-passage time functionals of a one dimensional Brownian motion in the presence of stochastic resetting. A first-passage functional is defined as $V=\int_0^{t_f} Z[x(τ)]$ where $t_f$ is the first-passage time of a reset Brownian process $x(τ)$, i.e., the first time the process crosses zero. In here, the particle is reset to $x_R>0$ at a constant rate $r$ starting from $x_0>0$ and we focus on the following functionals: (i) local time $T_{loc} = \int _0^{t_f}d τ~ δ(x-x_R)$, (ii) residence time $T_{res} = \int _0^{t_f} d τ~θ(x-x_R)$, and (iii) functionals of the form $A_n = \int _{0}^{t_f} d τ[x(τ)]^n $ with $n >-2$. For first two functionals, we analytically derive the exact expressions for the moments and distributions. Interestingly, the residence time moments reach minima at some optimal resetting rates. A similar phenomena is also observed for the moments of the functional $A_n$. Finally, we show that the distribution of $A_n$ for large $A_n$ decays exponentially as $\sim \text{exp}\left( -A_n/a_n\right)$ for all values of $n$ and the corresponding decay length $a_n$ is also estimated. In particular, exact distribution for the first passage time under resetting (which corresponds to the $n=0$ case) is derived and shown to be exponential at large time limit in accordance with the generic observation. This behavioural drift from the underlying process can be understood as a ramification due to the resetting mechanism which curtails the undesired long Brownian first passage trajectories and leads to an accelerated completion. We confirm our results to high precision by numerical simulations.

cond-mat.stat-mech↗

arXiv2022

Extreme value statistics and arcsine laws for heterogeneous diffusion processes

Heterogeneous diffusion with spatially changing diffusion coefficient arises in many experimental systems like protein dynamics in the cell cytoplasm, mobility of cajal bodies and confined hard-sphere fluids. Here, we showcase a simple model of heterogeneous diffusion where the diffusion coefficient $D(x)$ varies in power-law way, i.e. $D(x) \sim |x|^{-α}$ with the exponent $α>-1$. This model is known to exhibit anomalous scaling of the mean squared displacement (MSD) of the form $\sim t^{\frac{2}{2+α}}$ and weak ergodicity breaking in the sense that ensemble averaged and time averaged MSDs do not converge. In this paper, we look at the extreme value statistics of this model and derive, for all $α$, the exact probability distributions of the maximum spatial displacement $M(t)$ and arg-maximum $t_m(t)$ (i.e. the time at which this maximum is reached) till duration $t$. In the second part of our paper, we analyze the statistical properties of the residence time $t_r(t)$ and the last-passage time $t_{\ell}(t)$ and compute their distributions exactly for all values of $α$. Our study unravels that the heterogeneous version $(α\neq 0)$ displays many rich and contrasting features compared to that of the standard Brownian motion (BM). For example, while for BM $(α=0)$, the distributions of $t_m(t),~t_r(t)$ and $t_{\ell}(t)$ are all identical (\textit{á la} "arcsine laws" due to Lévy), they turn out to be significantly different for non-zero $α$. Another interesting property of $t_r(t)$ is the existence of a critical $α$ (which we denote by $α_c=-0.3182$) such that the distribution exhibits a local maximum at $t_r = t/2$ for $α< α_c$

cond-mat.stat-mech↗

arXiv2021

Mean area of the convex hull of a run and tumble particle in two dimensions

We investigate the statistics of the convex hull for a single run-and-tumble particle in two dimensions. Run-and-tumble particle, also known as persistent random walker, has gained significant interest in the recent years due to its biological application in modelling the motion of bacteria. We consider two different statistical ensembles depending on whether (i) the total number of tumbles $n$ or (ii) the total observation time $t$ is kept fixed. Benchmarking the results on perimeter, we study the statistical properties of the area of the convex hull for RTP. Exploiting the connections to extreme value statistics, we obtain exact analytical expressions for the mean area for both ensembles. For fixed-$t$ ensemble, we show that the mean possesses a scaling form in $γt$ (with $γ$ being the tumbling rate) and the corresponding scaling function is exactly computed. Interestingly, we find that it exhibits crossover from $\sim t^3$ scaling at small times $\left( t \ll γ^{-1} \right)$ to $\sim t$ scaling at large times $\left( t \gg γ^{-1} \right)$. On the other hand, for fixed-$n$ ensemble, the mean expectedly grows linearly with $n$ for $n \gg 1$. All our analytical findings are supported with numerical simulations.

cond-mat.stat-mech↗

arXiv2021

Proactive Autoscaling for Edge Computing Systems with Kubernetes

With the emergence of the Internet of Things and 5G technologies, the edge computing paradigm is playing increasingly important roles with better availability, latency-control and performance. However, existing autoscaling tools for edge computing applications do not utilize heterogeneous resources of edge systems efficiently, leaving scope for performance improvement. In this work, we propose a Proactive Pod Autoscaler (PPA) for edge computing applications on Kubernetes. The proposed PPA is able to forecast workloads in advance with multiple user-defined/customized metrics and to scale edge computing applications up and down correspondingly. The PPA is optimized and evaluated on an example CPU-intensive edge computing application further. It can be concluded that the proposed PPA outperforms the default pod autoscaler of Kubernetes on both efficiency of resource utilization and application performance. The article also highlights future possible improvements on the proposed PPA.

cs.DC↗

arXiv2021

Towards Stacking Fault Energy Engineering in FCC High Entropy Alloys

Stacking Fault Energy (SFE) is an intrinsic alloy property that governs much of the plastic deformation mechanisms observed in fcc alloys. While SFE has been recognized for many years as a key intrinsic mechanical property, its inference via experimental observations or prediction using, for example, computationally intensive first-principles methods is challenging. This difficulty precludes the explicit use of SFE as an alloy design parameter. In this work, we combine DFT calculations (with necessary configurational averaging), machine-learning (ML) and physics-based models to predict the SFE in the fcc CoCrFeMnNiV-Al high-entropy alloy space. The best-performing ML model is capable of accurately predicting the SFE of arbitrary compositions within this 7-element system. This efficient model along with a recently developed model to estimate intrinsic strength of fcc HEAs is used to explore the strength-SFE Pareto front, predicting new-candidate alloys with particularly interesting mechanical behavior.

cond-mat.mtrl-sci↗

arXiv2021

Pseudoelastic deformation in Mo-based refractory multi-principal element alloys

Phase diagrams supported by density functional theory methods can be crucial for designing high-entropy alloys that are subset of multi-principal$-$element alloys. We present phase and property analysis of quinary (MoW)$_{x}$Zr$_{y}$(TaTi)$_{1-x-y}$ refractory high-entropy alloys from combined Calculation of Phase Diagram (CALPHAD) and density-functional theory results, supplemented by molecular dynamics simulations. Both CALPHAD and density-functional theory analysis of phase stability indicates a Mo-W-rich region of this quinary has a stable single-phase body-centered-cubic structure. We report first quinary composition from Mo$-$W$-$Ta$-$Ti$-$Zr family of alloy with pseudo-elastic behavior, i.e., hysteresis in stress$-$strain. Our analysis shows that only Mo$-$W$-$rich compositions of Mo$-$W$-$Ta$-$Ti$-$Zr, i.e., Mo$+$W$\ge$ 85 at.%, show reproducible hysteresis in stress-strain responsible for pseudo-elastic behavior. The (MoW)$_{85}$Zr$_{7.5}$(TaTi)$_{7.5}$ was down-selected based on temperature-dependent phase diagram analysis and molecular dynamics simulations predicted elastic behavior that reveals twinning assisted pseudoelastic behavior. While mostly unexplored in body-centered-cubic crystals, twinning is a fundamental deformation mechanism that competes against dislocation slip in crystalline solids. This alloy shows identical cyclic deformation characteristics during uniaxial $\lt$100$\gt$ loading, i.e., the pseudoelasticity is isotropic in loading direction. Additionally, a temperature increase from 77 to 1500 K enhances the elastic strain recovery in load-unload cycles, offering possibly control to tune the pseudoelastic behavior.

cond-mat.mtrl-sci↗

arXiv2021

Effect of heterostructure engineering on electronic structure and transport properties of two-dimensional halide perovskites

Organic-inorganic halide perovskite solar cells have attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. More recent efforts show that the reduction from three- to two-dimensions (2D) of organic-inorganic halide perovskites promises an exciting opportunity to tune their electronic properties. Here, we explore the effect of reduced dimensionality and heterostructure engineering on the intrinsic material properties, such as energy stability, bandgap and transport properties of 2D hybrid organic-inorganic halide perovskites using first-principles density functional theory. We show that the energetic stability is significantly enhanced by engineered perovskite heterostructures that also possess excellent transport properties similar to their bulk counterparts. These layered chemistries also demonstrate the advantage of a broad range of tunable bandgaps and high-absorption coefficient in the visible spectrum. The proposed 2D heterostructured material holds potential for nano-optoelectronic devices as well as for effective photovoltaics.

cond-mat.mtrl-sci↗

arXiv2021

On the martensitic transformation in Fe$_{x}$Mn$_{80-x}$Co$_{10}$Cr$_{10}$ high-entropy alloy

High-entropy alloys (HEAs), and even medium-entropy alloys (MEAs), are an intriguing class of materials in that structure and property relations can be controlled via alloying and chemical disorder over wide ranges in the composition space. Employing density-functional theory combined with the coherent-potential approximation to average over all chemical configurations, we tune free energies between face-centered-cubic (fcc) and hexagonal-close-packed (hcp) phases in Fe$_{x}$Mn$_{80-x}$Co$_{10}$Cr$_{10}$ systems.~Within Fe-Mn-based alloys, we show that the martensitic transformation and chemical short-range order directly correlate with the fcc-hcp energy difference and stacking-fault energies, which are in quantitative agreement with recent experiments on a $x$=40~at.\% polycrystalline HEA/MEA. Our predictions are further confirmed by single-crystal measurements on a$x$=40at.\% using transmission-electron microscopy, selective-area diffraction, and electron-backscattered-diffraction mapping. The results herein offer an understanding of transformation-induced/twinning-induced plasticity (TRIP/TWIP) in this class of HEAs and a design guide for controlling the physics behind the TRIP effect at the electronic level.

cond-mat.mtrl-sci↗

arXiv2021

Height Estimation of Children under Five Years using Depth Images

Malnutrition is a global health crisis and is the leading cause of death among children under five. Detecting malnutrition requires anthropometric measurements of weight, height, and middle-upper arm circumference. However, measuring them accurately is a challenge, especially in the global south, due to limited resources. In this work, we propose a CNN-based approach to estimate the height of standing children under five years from depth images collected using a smart-phone. According to the SMART Methodology Manual [5], the acceptable accuracy for height is less than 1.4 cm. On training our deep learning model on 87131 depth images, our model achieved an average mean absolute error of 1.64% on 57064 test images. For 70.3% test images, we estimated height accurately within the acceptable 1.4 cm range. Thus, our proposed solution can accurately detect stunting (low height-for-age) in standing children below five years of age.

cs.CV↗

arXiv2021

Neural-networks model for force prediction in multi-principal-element alloys

Atomistic simulations can provide useful insights into the physical properties of multi-principal-element alloys. However, classical potentials mostly fail to capture key quantum (electronic-structure) effects. We present a deep 3D convolutional neural network (3D CNN) based framework combined with a voxelization technique to design interatomic potentials for chemically complex alloys. We highlight the performance of the 3D CNN model and its efficacy in computing potentials using the medium-entropy alloy TaNbMo. In order to provide insights into the effect of voxel resolution, we implemented two approaches based on the inner and outer bounding boxes. An efficient 3D CNN model, which is as accurate as the density-functional theory (DFT) approach, for calculating potentials will provide a promising schema for accurate atomistic simulations of structure and dynamics of general multi-principle element alloys.

cond-mat.mtrl-sci↗

arXiv2021

Robust and integrative Bayesian neural networks for likelihood-free parameter inference

State-of-the-art neural network-based methods for learning summary statistics have delivered promising results for simulation-based likelihood-free parameter inference. Existing approaches require density estimation as a post-processing step building upon deterministic neural networks, and do not take network prediction uncertainty into account. This work proposes a robust integrated approach that learns summary statistics using Bayesian neural networks, and directly estimates the posterior density using categorical distributions. An adaptive sampling scheme selects simulation locations to efficiently and iteratively refine the predictive posterior of the network conditioned on observations. This allows for more efficient and robust convergence on comparatively large prior spaces. We demonstrate our approach on benchmark examples and compare against related methods.

stat.ML↗

arXiv2021

Convolutional Neural Networks as Summary Statistics for Approximate Bayesian Computation

Approximate Bayesian Computation is widely used in systems biology for inferring parameters in stochastic gene regulatory network models. Its performance hinges critically on the ability to summarize high-dimensional system responses such as time series into a few informative, low-dimensional summary statistics. The quality of those statistics acutely impacts the accuracy of the inference task. Existing methods to select the best subset out of a pool of candidate statistics do not scale well with large pools of several tens to hundreds of candidate statistics. Since high quality statistics are imperative for good performance, this becomes a serious bottleneck when performing inference on complex and high-dimensional problems. This paper proposes a convolutional neural network architecture for automatically learning informative summary statistics of temporal responses. We show that the proposed network can effectively circumvent the statistics selection problem of the preprocessing step for ABC inference. The proposed approach is demonstrated on two benchmark problem and one challenging inference problem learning parameters in a high-dimensional stochastic genetic oscillator. We also study the impact of experimental design on network performance by comparing different data richness and data acquisition strategies.

stat.ML↗

arXiv2021

Extremal statistics for stochastic resetting systems

While averages and typical fluctuations often play a major role to understand the behavior of a non-equilibrium system, this nonetheless is not always true. Rare events and large fluctuations are also pivotal when a thorough analysis of the system is being done. In this context, the statistics of extreme fluctuations in contrast to the average plays an important role, as has been discussed in fields ranging from statistical and mathematical physics to climate, finance and ecology. Herein, we study Extreme Value Statistics (EVS) of stochastic resetting systems which have recently gained lot of interests due to its ubiquitous and enriching applications in physics, chemistry, queuing theory, search processes and computer science. We present a detailed analysis for the finite and large time statistics of extremals (maximum and arg-maximum i.e., the time when the maximum is reached) of the spatial displacement in such system. In particular, we derive an exact renewal formula that relates the joint distribution of maximum and arg-maximum of the reset process to the statistical measures of the underlying process. Benchmarking our results for the maximum of a reset-trajectory that pertain to the Gumbel class for large sample size, we show that the arg-maximum density attains to a uniform distribution regardless of the underlying process at a large observation time. This emerges as a manifestation of the renewal property of the resetting mechanism. The results are augmented with a wide spectrum of Markov and non-Markov stochastic processes under resetting namely simple diffusion, diffusion with drift, Ornstein-Uhlenbeck process and random acceleration process in one dimension. Rigorous results are presented for the first two set-ups while the latter two are supported with heuristic and numerical analysis.

cond-mat.stat-mech↗

arXiv2020

Towards Smart e-Infrastructures, A Community Driven Approach Based on Real Datasets

e-Infrastructures have powered the successful penetration of e-services across domains, and form the backbone of the modern computing landscape. e-Infrastructure is a broad term used for large, medium and small scale computing environments. The increasing sophistication and complexity of applications have led to even small-scale data centers consisting of thousands of interconnects. However, efficient utilization of resources in data centers remains a challenging task, mainly due to the complexity of managing physical nodes, network equipment, cooling systems, electricity, etc. This results in a very strong carbon footprint of this industry. In recent years, efforts based on machine learning approaches have shown promising results towards reducing energy consumption of data centers. Yet, practical solutions that can help data center operators in offering energy efficient services are lacking. This problem is more visible in the context of medium and small scale data center operators (the long tail of e-infrastructure providers). Additionally, a disconnect between solution providers (machine learning experts) and data center operators has been observed. This article presents a community-driven open source software framework that allows community members to develop better understanding of various aspects of resource utilization. The framework leverages machine learning models for forecasting and optimizing various parameters of data center operations, enabling improved efficiency, quality of service and lower energy consumption. Also, the proposed framework does not require datasets to be shared, which alleviates the extra effort of organizing, describing and anonymizing data in an appropriate format.

cs.DC↗

arXiv2020

Local time for run and tumble particle

We investigate the local time $(T_{loc})$ statistics for a run and tumble particle in an one dimensional inhomogeneous medium. The inhomogeneity is introduced by considering the position dependent rate of the form $R(x) = γ\frac{|x|^α}{l^α}$ with $α\geq 0$. For $α=0$, we derive the probability distribution of $T_{loc}$ exactly which is expressed as a series of $δ$-functions in which the coefficients can be interpreted as the probability of multiple revisits of the particle to the origin starting from the origin. For general $α$, we show that the typical fluctuations of $T_{loc}$ scale with time as $T_{loc} \sim t^{\frac{1+α}{2+α}}$ for large $t$ and their probability distribution possesses a scaling behaviour described by a scaling function which we have computed analytically. In the second part, we study the statistics of $T_{loc}$ till the RTP makes a first passage to $x=M~(>0)$. In this case also, we show that the probability distribution can be expressed as a series sum of $δ$-functions for all values of $α~(\geq 0)$ with coefficients appearing from appropriate exit problems. All our analytical findings are supported with the numerical simulations.

cond-mat.stat-mech↗