Searcharxiv⌕ Search

arXiv subjects

M. K. Gupta

Publications and source records attributed to M. K. Gupta.

At least 19 recordsLinked to original sources
arXiv2026

Development of a thin-target hard X-ray bremsstrahlung detection system to study confined runaway electrons in Aditya-U Tokamak

A specially shielded CdTe detector based hard X-ray (HXR) monitoring system equipped with a lead collimator has been developed and installed on the Aditya-U tokamak to investigate the dynamics of fast electrons (~20-200 keV) generated during sawtooth activity. The pre-existing HXR monitor in Aditya-U is exposed to the entire HXR bremsstrahlung emission from the plasma volume, peripheral limiters, and other structural components, which limits its ability to separately study the dynamics of lost and confined runaway electrons (REs). In contrast, the newly developed diagnostic has successfully measured the chord-averaged thin-target HXR bremsstrahlung emission encompassing the core plasma region, particularly within and around the sawtooth inversion radius. The measured HXR spectra are validated through forward modelling code that incorporates plasma parameters, confined RE characteristics, and the geometric configuration of the diagnostic system. The results confirm the capability of the developed HXR monitor to probe the fast-electron dynamics during internal plasma instabilities.

physics.plasm-ph↗
arXiv2025

Stabilization of sawteeth instability by short gas pulse injection in ADITYA-U tokamak

Experiments on ADITYA-U tokamak show a marked enhancement in the sawtooth period by application of short gas puffs of fuel that cause a modification of the radial density profile. A consequent suppression of the trapped electron modes (TEMs) then leads to an increase in the core electron temperature. This slows down the heat propagation following a sawtooth crash, causing a delay in achieving the critical temperature gradient inside the q = 1 surface required for the next sawtooth crash to happen. The overall scenario has strong similarities with the behavior of sawtooth under electron cyclotron resonance heating (ECRH). Our findings suggest an alternate, simpler technique for sawtooth control that may be usefully employed in small/medium-sized tokamaks that do not have an ECRH or any other auxiliary heating facility.

physics.plasm-ph↗
arXiv2024

Damage identification of offshore jacket platforms in a digital twin framework considering optimal sensor placement

A new digital twin (DT) framework with optimal sensor placement (OSP) is proposed to accurately calculate the modal responses and identify the damage ratios of the offshore jacket platforms. The proposed damage identification framework consists of two models (namely one OSP model and one damage identification model). The OSP model adopts the multi-objective Lichtenberg algorithm (MOLA) to perform the sensor number/location optimization to make a good balance between the sensor cost and the modal calculation accuracy. In the damage identification model, the Markov Chain Monte Carlo (MCMC)-Bayesian method is developed to calculate the structural damage ratios based on the modal information obtained from the sensory measurements, where the uncertainties of the structural parameters are quantified. The proposed method is validated using an offshore jacket platform, and the analysis results demonstrate efficient identification of the structural damage location and severity.

eess.SP↗
arXiv2022

Optical control of in-plane domain configuration and domain wall motion in ferroelectric and ferroelastic

The sensitivity of ferroelectric domain walls to external stimuli makes them functional entities in nanoelectronic devices. Specifically, optically driven domain reconfiguration with in-plane polarization is advantageous and thus highly sought. Here, we show the existence of in-plane polarized sub-domains imitating a single domain state and reversible optical control of its domain wall movement in a single-crystal of ferroelectric BaTiO3. Similar optical control in the domain configuration of non-polar ferroelastic material indicates long-range ferroelectric polarization is not essential for the optical control of domain wall movement. Instead, flexoelectricity is found to be an essential ingredient for the optical control of the domain configuration and hence, ferroelastic materials would be another possible candidate for nanoelectronic device applications.

cond-mat.mtrl-sci↗
arXiv2022

Cartan Connection for h-Matsumoto change

In the present paper, we have studied the Matsumoto change $\overline{L}(x,y)= \frac{L^{2}(x,y)}{L(x,y) - β(x,y)} $ with an \textsl{h-}vector $b_{i}(x,y)$. We have derived some fundamental tensors for this transformation. We have also obtained the necessary and sufficient condition for which the Cartan connection coefficients for both the spaces $F^{n}=(M^n,L)$ and $\overline{F}^{\,n}=(M^{n},\overline{L})$ are same.

math.DG↗
arXiv2022

Solid-like to Liquid-like Behavior of Cu Diffusion in Superionic Cu2X (X=S, Se): An Inelastic Neutron Scattering and Ab-Initio Molecular Dynamics Investigation

Cu2Se and Cu2S are excellent model systems of superionic conductors with large diffusion coefficients that have been reported to exhibit different solid-liquid-like Cu-ion diffusion. In this paper, we clarify the atomic dynamics of these compounds with temperature-dependent ab-initio molecular dynamics (AIMD) simulations and inelastic neutron scattering (INS) experiments. Using the dynamical structure factor and Van-Hove correlation function, we interrogate the jump-time, hopping length distribution and associated diffusion coefficients. In cubic-Cu2Se at 500 K, we find solid-like diffusion with Cu-jump lengths matching well the first-neighbour Cu-Cu distance of ~3 Å in the crystal, and clearly defined optic phonons involving Cu-vibrations. Above 700 K, the jump-length distribution becomes a broad maximum cantered around 4 Å, spanning the first and second neighbour lattice distances, and a concurrent broadening of the Cu-phonon density of states. Further, above 900 K, the Cu-diffusion becomes close to liquid-like, with distributions of Cu-atoms continuously connecting crystal sites, while the vibrational modes involving Cu motions are highly damped, though still not fully over-damped as in a liquid. At low temperatures, the solid-like diffusion is consistent with previous X-ray diffraction and quasielastic neutron scattering experiments, while the higher-temperature observation of the liquid-like diffusion is in agreement with previous AIMD simulations. We also report AIMD simulations in Cu2S in the hexagonal and cubic superionic phases, and observe similar solid and liquid-like diffusion at low- and high-temperatures, respectively. The calculated ionic-conductivity is in fair agreement with reported experimental values.

cond-mat.mtrl-sci↗
arXiv2021

Accelerating Universe with binary mixture of bulk viscous fluid and dark energy

In this paper, we have proposed a model of accelerating Universe with binary mixture of bulk viscous fluid and dark energy. and probed the model parameters: present values of Hubble's constant $H_{0}$, Equation of state paper of dark energy $ω_{de}$ and density parameter of dark energy $(Ω_{de})_{0}$ with recent OHD as well as joint Pantheon compilation of SN Ia data and OHD. Using cosmic chronometric technique, we obtain $H_{0} = 69.80 \pm 1.64~km~s^{-1}Mpc^{-1}$ and $70.0258 \pm 1.72~km~s^{-1}Mpc^{-1}$ by restricting our derived model with recent OHD and joint Pantheon compilation SN Ia data and OHD respectively. The age of the Universe in derived model is estimated as $t_{0} = 13.82 \pm 0.33\; Gyrs$. Also, we observe that derived model represents a model of transitioning Universe with transition redshift $z_{t} = 0.7286$. We have constrained the present value of jerk parameter as $j_{0} = 0.969 \pm 0.0075$ with joint OHD and Pantheon data. From this analysis, we observed that the model of the Universe, presented in this paper shows a marginal departure from $Λ$CDM model.

gr-qc↗
arXiv2020

Revisiting 70 years of lattice dynamics of BaTiO3: Combined first principle and experimental investigation

BaTiO3 is a classical ferroelectric studied for last one century for its ferroelectric properties. Lattice dynamics of BaTiO3 is crucial as the utility of devices is governed by phonons. In this work, we show that traditional characterization of the polar phonon modes is ambiguous and often misinterpreted. By combining Raman, Neutron and X-ray diffraction, dielectric spectroscopic observations with first principle calculations, we have re-examined the character of the normal modes of phonons of BaTiO3. We obtained Eigen displacements of vibrational modes through DFT calculations and reclassified the polar modes being Slater (Ti-O), Last (Ba-TiO3) and Axe (BO6) vibrations by correlating experimental and theoretical calculations. The study thus provides correct nomenclature of the polar modes along with the evidence of presence of short range polar distortions along (111) directions in all the phases shown by BaTiO3. The Burns temperature and absence of second order contributions have been witnessed in the temperature dependent Raman study.

cond-mat.mtrl-sci↗
arXiv2020

Phonons and Oxygen Diffusion in Bi2O3 and (Bi0.7Y0.3)2O3

We report investigation of phonons and oxygen diffusion in Bi2O3 and (Bi0.7Y0.3)2O3. The phonon spectra have been measured in Bi2O3 at high temperatures up to 1083 K using inelastic neutron scattering. Ab-initio calculations have been used to compute the individual contributions of the constituent atoms in Bi2O3 and (Bi0.7Y0.3)2O3 to the total phonon density of states. Our computed results indicate that as temperature is increased, there is a complete loss of sharp peak structure in the vibrational density of states. Ab-initio molecular dynamics simulations show that even at 1000 K in δ-phase Bi2O3, Bi-Bi correlations remain ordered in the crystalline lattice while the correlations between O-O show liquid like disordered behavior. In the case of (Bi0.7Y0.3)2O3, the O-O correlations broadened at around 500 K indicating that oxygen conductivity is possible at such low temperatures in (Bi0.7Y0.3)2O3 although the conductivity is much less than that observed in the undoped high temperature δ-phase of Bi2O3. This result is consistent with the calculated diffusion coefficients of oxygen and observation by QENS experiments. Our ab-initio molecular dynamics calculations predict that macroscopic diffusion is attainable in (Bi0.7Y0.3)2O3 at much lower temperatures, which is more suited for technological applications. Our studies elucidate the easy directions of diffusion in δ-Bi2O3 and (Bi0.7Y0.3)2O3.

cond-mat.mtrl-sci↗
arXiv2019

Dynamics of Li-ion in V2O5 Layers from First-Principles Calculations

The alkali atoms, due to their small sizes and low charge ionic states, are most eligible to intercalate in the structural layers of V2O5. We have applied ab-initio density functional theory to study the dynamics of Li-ion in layers of α-V2O5. The calculations are performed for two compositions, namely, Li0.08V2O5 and Li0.16V2O5, and show that there are unstable phonon frequencies. The unstable modes have large amplitude of Li atom along the b-axis of the orthorhombic unit cell indicating that such unstable modes could initiate Li-ion diffusion along b-axis. The ab-initio molecular dynamics simulations are performed up to 25 ps at 1200 K, which reveal one-dimensional diffusion of Li atoms. The diffusion pathways of Li atoms from the simulations seem to follow the eigenvectors of the unstable phonon modes obtained in the intercalated structure.

cond-mat.mtrl-sci↗
arXiv2019

Lithium Diffusion in Li2X(X=O, S and Se): Ab-initio Simulations and Neutron Inelastic Scattering Measurements

We have performed ab-initio lattice dynamics and molecular dynamics studies of Li2X (X=O, S and Se) to understand the ionic conduction in these compounds. The inelastic neutron scattering measurements on Li2O have been performed across its superionic transition temperature of about 1200 K. The experimental spectra show significant changes around the superionic transition temperature, which is attributed to large diffusion of lithium as well as its large vibrational amplitude. We have identified a correlation between the chemical pressure (ionic radius of X atom) and the superionic transition temperature. The simulations are able to provide the ionic diffusion pathways in Li2X.

cond-mat.mtrl-sci↗
arXiv2019

Phonons and Anisotropic Thermal Expansion Behaviour of NiX (X = S, Se, Te)

Metal Chalcogenides have been known for important technological applications and have attracted continuous interest in their structure, electronic, thermal and transport properties. Here we present first principles calculations of the vibrational and thermodynamic properties of NiX (X = S, Se, Te) compounds along with inelastic neutron scattering measurements of the phonon spectrum in NiSe. The measured phonon spectrum is in very good agreement with the computed result. We also report the measurement of thermal expansion behavior of NiSe using X-ray diffraction from 13 K to 300 K. The change in the hexagonal c lattice parameter in NiSe is considerably greater as compared to a parameter. The ab-initio calculated anisotropic Grüneisen parameters of the different phonon modes in all the chalcogenides along with the elastic constants are used to compute anisotropic thermal expansion behviour, which is found in good agreement with experiments. The displacement pattern of phonons indicate that difference in amplitudes of Ni and X atoms follow the anisotropy of thermal expansion behavior along c- and a-axis.

cond-mat.mtrl-sci↗
arXiv2019

Phonon Dispersion Relation, High-Pressure Phase Stability and Thermal Expansion in YVO4

The orthovanadates are useful as host matrices for immobilization of radioactive wastes. The thermodynamic stability of these materials is crucial for their applications in high pressure and temperatures environment. It is necessary to investigate the phonons in the entire Brillouin zone, beyond the zone-centre phonons accessible in previous Raman and infrared experiments. We have carried out extensive neutron inelastic scattering experiments to derive the phonon dispersion relation of YVO4 up to high energy transfer of 65 meV using a single crystal, which are perhaps reported for the first time in any orthovanadate compound. The measured phonon dispersion relation is in good agreement with our first principles density functional theory as well as shell model calculations. The calculated pressure dependence of phonon modes in the zircon and scheelite phases shows unstable modes and violation of the Born stability criteria at high pressure, which may be lead to instability in YVO4 at high pressures. We also calculate large anisotropy in the thermal expansion behavior which arises from difference in anisotropic elasticity and mode Grüneisen parameters.

cond-mat.mtrl-sci↗
arXiv2018

Effect of Hydration and Ammonization on the Thermal Expansion Behaviour of ZrW2O8: Ab-initio Lattice Dynamical Perspective

The hydration and ammonization of ZrW2O8 is known to lead to positive and negative thermal expansion behaviour respectively. We report ab-initio calculations to understand this anomalous behaviour. We identify the crucial low energy phonon modes involving translations, rotations and distortions of WO4 and ZrO6 polyhedra, which lead to NTE in ZrW2O8 in pure and ammoniated forms; however, the rotation and distortion motions get inhibited on hydration and lead to positive thermal expansion. We demonstrate that the thermal expansion coefficient could be tailored by engineering the phonon dynamics of a material.

cond-mat.mtrl-sci↗
arXiv2018

Phonons, Phase Transitions and Thermal Expansion in LiAlO2: An ab-initio Density Functional Study

We have used ab-initio density functional theory technique to understand the phase transitions and structural changes in various high temperature/pressure phases of LiAlO2. The electronic band structure as well as phonon spectra are calculated for various phases as a function of pressure. The phonon entropy used for the calculations of Gibbs free energy is found to play an important role in the phase stability and phase transitions among various phases. A sudden increase in the polyhedral bond lengths (Li/Al-O) signifies the change from the tetrahedral to octahedral geometry at high-pressure phase transitions. The activation energy barrier for the high-pressure phase transitions is calculated. The phonon modes responsible for the phase transition (upon heating) from high pressure phases to ambient pressure phases are identified. Moreover, ab-initio lattice dynamics calculations in the framework of quasi-harmonic approximations are used to calculate the anisotropic thermal expansion behavior of γ-LiAlO2.

cond-mat.mtrl-sci↗
arXiv2018

Negative Thermal Expansion Behaviour in MZrF6 (M=Ca, Mg, Sr): Ab-initio Lattice Dynamical Studies

The thermal expansion behavior of metal fluorides can be tuned by choosing appropriate metal cation. We present ab-initio lattice dynamical studies on the metal fluorides (CaZrF6, MgZrF6 and SrZrF6) and identify the anharmonic phonon modes responsible for the negative thermal expansion in these materials. These phonons involve ZrF6 polyhedral rotational motion, which leads to large transverse amplitude of the vibrations of the fluorine atom in the Zr-F-Zr bond. The compounds with larger anisotropy in the thermal amplitude of the fluorine atoms show larger NTE behaviour. This has enabled to understand the large variation in thermal expansion behaviour of these compounds at high temperature. The calculations also predict decrease of the frequency of these anharmonic phonons with increasing temperature.

cond-mat.mtrl-sci↗
arXiv2018

Phonons and Anomalous Thermal Expansion Behaviour of H2O and D2O ice Ih

In order to identify and quantitatively analyze the anharmonicity of phonons relevant to the anomalous thermal expansion in the Ih phase of ice, we performed neutron inelastic scattering measurements of the phonon spectrum as a function of pressure up to 1 kbar at 225 K in deuterated ice (D2O), and as a function of temperature over 10-225 K at ambient pressure in both H2O and D2O ice. We also performed density functional theory calculations of the lattice dynamics. The anomalous expansion is quantitatively reproduced from the analysis of the neutron data as well as from the ab-initio calculations. Further, the ab-initio calculations are used to visualize the nature of anharmonic phonons across a large part of the Brillouin zone. We find that the negative thermal expansion below 60 K in the hexagonal plane is due to anharmonic librational motion of the hexagonal rings of the ice molecules, and that along the hexagonal axis originates from the transverse vibrations of the hexagonal layers.

cond-mat.mtrl-sci↗