arXiv subjects

Supriyo Ghosh

Publications and source records attributed to Supriyo Ghosh.

67 records · Page 4Linked to original sources

arXiv2018

High-throughput assessment of vacancy formation and surface energies of materials using classical force-fields

In this work, we present an open access database for surface and vacancy-formation energies using classical force-fields (FFs). These quantities are essential in understanding diffusion behavior, nanoparticle formation and catalytic activities. FFs are often designed for a specific application, hence, this database allows the user to understand whether a FF is suitable for investigating particular defect and surface-related material properties. The FF results are compared to density functional theory and experimental data whenever applicable for validation. At present, we have 17,506 surface energies and 1,000 vacancy formation energies calculation in our database and the database is still growing. All the data generated, and the computational tools used, are shared publicly at the following websites https://www.ctcms.nist.gov/~knc6/periodic.html, https://jarvis.nist.gov and https://github.com/usnistgov/jarvis . Approximations used during the high-throughput calculations are clearly mentioned. Using some of the example cases, we show how our data can be used to directly compare different FFs for a material and to interpret experimental findings such as using Wulff construction for predicting equilibrium shape of nanoparticles. Similarly, the vacancy formation energies data can be useful in understanding diffusion related properties.

cond-mat.mtrl-sci↗

arXiv2018

Simulation of temperature, stress and microstructure fields during laser deposition of Ti-6Al-4V

We study the evolution of prior columnar $β$ phase, interface $L$ phase, and $α$ phase during directional solidification of a Ti-6Al-4V melt pool. Finite element simulations estimate the solidification temperature and velocity fields in the melt pool and analyze the stress field and thermal distortions in the solidified part during the laser powder bed fusion process. A phase-field model uses the temperature and velocity fields to predict the formation of columnar prior-$β$(Ti) phase. During the solidification of $β$ phase from an undercooled liquid, the residual liquid below the solidus temperature within the $β$ columns results in $α$ phase. The finite element simulated stress and strain fields are correlated with the length scales and volume fractions of the microstructure fields. Finally, the coalescence behavior of the $β$(Ti) cells during solidification is illustrated. The above analyses are important as they can be used for proactive control of the subsequent modeling of the heat treatment processes.

cond-mat.mtrl-sci↗

arXiv2018

Phase-dependent photometric and spectroscopic characterization of the MASTER-Net Optical Transient J212444.87+321738.3: an oxygen rich Mira

We describe the time-dependent properties of a new spectroscopically confirmed Mira variable, which was discovered in 2013 as MASTER-Net Optical Transient (OT) J212444.87+321738.3 towards the Cygnus constellation. We have performed long-term optical/near-infrared (NIR) photometric and spectroscopic observations to characterize the object. From the optical/NIR light curves, we estimate a variability period of 465 $\pm$ 30 days. The wavelength-dependent amplitudes of the observed light-curves range from $Δ$I$\sim$4 mag to $Δ$K$\sim$1.5 mag. The (J-K) color-index varies from 1.78 to 2.62 mag over phases. Interestingly, a phase lag of $\sim$60 days between optical and NIR light curves is also seen, as in other Miras. Our optical/NIR spectra show molecular features of TiO, VO, CO, and strong water bands which are a typical signature of oxygen-rich Mira. We rule out S- or C-type as ZrO bands at 1.03 and 1.06 $μ$m and $C_2$ band at 1.77 $μ$m are absent. We estimate the effective temperature of the object from the SED, and distance and luminosity from standard Period-Luminosity relations. The optical/NIR spectra display time-dependent atomic and molecular features (e.g. TiO, NaI, CaI, H$_2$O,CO), as commonly observed in Miras. Such spectroscopic observations are useful for studying pulsation variability in Miras.

astro-ph.SR↗

arXiv2018

Single-Track Melt-Pool Measurements and Microstructures in Inconel 625

We use single track laser melting experiments and simulations on Inconel 625 to estimate the dimensions and microstructures of the resulting melt pools. Our work is based on a design-of-experiments approach which uses multiple laser power and scan speed combinations. Single track experiments generate melt pools of certain dimensions. These dimensions reasonably agree with our finite element calculations. Phase-field simulations predict the size and segregation of the cellular microstructures that form along the melt pool boundaries for the solidification conditions that change as a function of melt pool dimensions.

physics.app-ph↗

arXiv2018

Optical Photometric Variable Stars towards the Galactic \hii region NGC 2282

We report here CCD $I$-band time-series photometry of a young (2$-$5 Myr) cluster NGC 2282 to identify and understand the variability of pre-main-sequence (PMS) stars. The $I$-band photometry, down to $\sim$ 20.5 mag, enables us to probe the variability towards the lower mass end ($\sim$ 0.1 M$_\odot$) of the PMS stars. From the light curves of 1627 stars, we identified 62 new photometric variable candidates. Their association with the region was established from H$α$ emission and infrared (IR) excess. Among 62 variables, 30 young variables exhibit H$α$ emission, near-IR (NIR)/mid-IR (MIR) excess or both, and they are candidate members of the cluster. Out of 62 variables, 41 are periodic variables with the rotation rate ranging from 0.2 to 7 days. The period distribution exhibits a median period at $\sim$ 1-day as in many young clusters (e.g., NGC~2264, ONC, etc.), but it follows a uni-modal distribution unlike others having bimodality with the slow rotators peaking at $\sim$ 6$-$8 days. To investigate the rotation-disk and variability-disk connection, we derived NIR excess from $Δ$(I$-$K) and MIR excess from $Spitzer$ [3.6]$-$[4.5] $μ$m data. No conclusive evidence of slow rotation with the presence of disks around stars and fast rotation for diskless stars is obtained from our periodic variables. A clear increasing trend of the variability amplitude with the IR excess is found for all variables.

astro-ph.GA↗

arXiv2018

Entanglement dynamics following a sudden quench: an exact solution

We present an exact and fully analytical treatment of the entanglement dynamics for an isolated system of $N$ coupled oscillators following a sudden quench of the system parameters. The system is analyzed using the solutions of the time dependent Schrodinger's equation, which are obtained by solving the corresponding nonlinear Ermakov equations. The entanglement entropies exhibit a multi-oscillatory behaviour, where the number of dynamically generated time scales increases with $N$. The harmonic chains exhibit entanglement revival and for larger values of $N (> 10)$, we find near-critical logarithmic scaling for the entanglement entropy, which is modulated by a time dependent factor. The $N=2$ case is equivalent to the two site Bose-Hubbard model in the tunneling regime, which is amenable to empirical realization in cold atom systems.

quant-ph↗

arXiv2017

Simulation and analysis of $γ$-Ni cellular growth during laser powder deposition of Ni-based superalloys

Cellular or dendritic microstructures that result as a function of additive manufacturing solidification conditions in a Ni-based melt pool are simulated in the present work using three-dimensional phase-field simulations. A macroscopic thermal model is used to obtain the temperature gradient $G$ and the solidification velocity $V$ which are provided as inputs to the phase-field model. We extract the cell spacings, cell core compositions, and cell tip as well as mushy zone temperatures from the simulated microstructures as a function of $V$. Cell spacings are compared with different scaling laws that correlate to the solidification conditions and approximated by $G^{-m}V^{-n}$. Cell core compositions are compared with the analytical solutions of a dendrite growth theory and found to be in good agreement. Through analysis of the mushy zone, we extract a characteristic bridging plane, where the primary $γ$ phase coalesces across the intercellular liquid channels at a $γ$ fraction between 0.6 and 0.7. The temperature and the $γ$ fraction in this plane are found to decrease with increasing $V$. The simulated microstructural features are significant as they can be used as inputs for the simulation of subsequent heat treatment processes.

cond-mat.mtrl-sci↗

arXiv2017

Predictive modeling of solidification during laser additive manufacturing of nickel superalloys: Recent developments, future directions

Additive manufacturing (AM) processes produce parts with improved physical, chemical, and mechanical properties compared to conventional manufacturing processes. In AM processes, intricate part geometries are produced from multicomponent alloy powder, in a layer-by-layer fashion with multipass laser melting, solidification, and solid-state phase transformations, in a shorter manufacturing time, with minimal surface finishing, and at a reasonable cost. However, there is an increasing need for post-processing of the manufactured parts via, for example, stress relieving heat treatment and hot isostatic pressing to achieve homogeneous microstructure and properties at all times. Solidification in an AM process controls the size, shape, and distribution of the grains, the growth morphology, the elemental segregation and precipitation, the subsequent solid-state phase changes, and ultimately the material properties. The critical issues in this process are linked with multiphysics (such as fluid flow and diffusion of heat and mass) and multiscale (lengths, times and temperature ranges) challenges that arise due to localized rapid heating and cooling during AM processing. The alloy chemistry-process-microstructure-property-performance correlation in this process will be increasingly better understood through multiscale modeling and simulation.

cond-mat.mtrl-sci↗

arXiv2017

Formation of Nb-rich droplets in laser deposited Ni-matrix microstructures

Ni-rich $γ$ cells and Nb-rich eutectic droplets that form during laser power bed fusion solidification of Ni-Nb alloys are studied using experiments and simulations. Finite element simulations estimate the cooling rates in the melt pool and phase-field simulations predict the resulting cellular microstructures. The cell and droplet spacings are determined as a function of cooling rate and fit to a power law. The formation of Laves phase is predicted for a critical composition of Nb in the liquid droplets. Finally, our simulations demonstrate that anisotropy in the $γ$ orientation influences the Laves fraction significantly.

cond-mat.mtrl-sci↗

arXiv2017

Particles with selective wetting affect spinodal decomposition microstructures

We have used mesoscale simulations to study the effect of immobile particles on microstructure formation during spinodal decomposition in ternary mixtures such as polymer blends. Specifically, we have explored a regime of interparticle spacings (which are a few times the characteristic spinodal length scale) in which we might expect interesting new effects arising from interactions among wetting, spinodal decomposition and coarsening. In this paper, we report three new effects for systems in which the particle phase has a strong preference for being wetted by one of the components (say, A). In the presence of particles, microstructures are not bicontinuous in a symmetric mixture. An asymmetric mixture, on the other hand, first forms a non-bicontinuous microstructure which then evolves into a bicontinuous one at intermediate times. Moreover, while wetting of the particle phase by the preferred component (A) creates alternating A-rich and B-rich layers around the particles, curvature-driven coarsening leads to shrinking and disappearance of the first A-rich layer, leaving a layer of the non-preferred component in contact with the particle. At late simulation times, domains of the matrix components coarsen following the Lifshitz-Slyozov-Wagner law, $R_1(t) \sim t^{1/3}$.

cond-mat.mtrl-sci↗

arXiv2017

On the primary spacing and microsegregation of cellular dendrites in laser deposited Ni-Nb alloys

In this study, an alloy phase-field model is used to simulate solidification microstructures at different locations within a solidified molten pool. The temperature gradient $G$ and the solidification velocity $V$ are obtained from a macroscopic heat transfer finite element simulation and provided as input to the phase-field model. The effects of laser beam speed and the location within the melt pool on the primary arm spacing and on the extent of Nb partitioning at the cell tips are investigated. Simulated steady-state primary spacings are compared with power law and geometrical models. Cell tip compositions are compared to a dendrite growth model. The extent of non-equilibrium interface partitioning of the phase-field model is investigated. Although the phase-field model has an anti-trapping solute flux term meant to maintain local interface equilibrium, we have found that during simulations it was insufficient at maintaining equilibrium. This is due to the fact that the additive manufacturing solidification conditions fall well outside the allowed limits of this flux term.

cond-mat.mtrl-sci↗

arXiv2017

Application of Finite Element, Phase-field, and CALPHAD-based Methods to Additive Manufacturing of Ni-based Superalloys

Numerical simulations are used in this work to investigate aspects of microstructure and microsegregation during rapid solidification of a Ni-based superalloy in a laser powder bed fusion additive manufacturing process. Thermal modeling by finite element analysis simulates the laser melt pool, with surface temperatures in agreement with in situ thermographic measurements on Inconel 625. Geometric and thermal features of the simulated melt pools are extracted and used in subsequent mesoscale simulations. Solidification in the melt pool is simulated on two length scales. For the multicomponent alloy Inconel 625, microsegregation between dendrite arms is calculated using the Scheil-Gulliver solidification model and DICTRA software. Phase-field simulations, using Ni-Nb as a binary analogue to Inconel 625, produced microstructures with primary cellular/dendritic arm spacings in agreement with measured spacings in experimentally observed microstructures and a lesser extent of microsegregation than predicted by DICTRA simulations. The composition profiles are used to compare thermodynamic driving forces for nucleation against experimentally observed precipitates identified by electron and X-ray diffraction analyses. Our analysis lists the precipitates that may form from FCC phase of enriched interdendritic compositions and compares these against experimentally observed phases from 1 h heat treatments at two temperatures: stress relief at 1143 K (870°C) or homogenization at 1423 K (1150°C).

cond-mat.mtrl-sci↗

arXiv2015

Influence of interphase anisotropy on lamellar eutectic growth patterns

It is well documented in many experiments that crystallographic effects play an important role in the generation of two-phase patterns during the solidification of eutectic alloys. In particular, in lamellar composites, large patches of perfectly aligned lamellae are frequently observed. Moreover, the growth direction of the lamellae often markedly differs from the direction of the temperature gradient (the lamellae are tilted with respect to the main growth direction). Both of these effects cannot be explained either by the standard theory or the available numerical models of eutectic growth, which all assume the interfaces to be isotropic. We have developed a phase-field model in which the anisotropy of each interface (solid-liquid and solid-solid) can be separately controlled, and we have investigated the effect of interface anisotropy on the growth dynamics. We have found that anisotropy of the solid-solid interphase boundary free energy dramatically alters the growth dynamics. Tilted lamellae result from the modified equilibrium condition at the triple lines, in good agreement with a theoretical conjecture proposed recently. In three dimensions, the interphase boundaries tend to align with directions of minimal energy. We have also performed simulations in which two grains with different anisotropies are in competition. In all cases, the grain containing the boundaries with the lowest energies was selected after a transient. These results shed new light on the selection of growth patterns in eutectic solidification.

cond-mat.mtrl-sci↗