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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Magnetism and quantum melting in moiré-material Wigner crystals

Recent experiments have established that semiconductor-based moir´e materials can host incompressible states at a series of fractional moir´e-miniband fillings. These states have been identified as generalized Wigner crystals in which electrons localize on a subset of the available triangular-lattice moir´e superlattice sites. In this article, we use momentum-space exact diagonalization to investigate the many-body ground state evolution at rational fillings from the weak-hopping classical lattice gas limit, in which only spin degrees-of-freedom are active at low energies, to the strong-hopping metallic regime where the Wigner crystals melt. We specifically address the nature of the magnetic ground states of the generalized Wigner crystals at fillings ν = 1/3 and ν = 2/3.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Inverse heat transfer analysis of Bridgman crystal growth

The effects of asymmetry in furnace temperature profile and pulling velocity on the crystal interface shape are demonstrated while neglecting the latent heat of solidification. It is seen that the furnace temperature profile may be varied in order to influence the shape of the melt-crystal interface. An exact thermal analysis is then performed on the Bridgman technique by including the latent heat of solidification as a source term. The exact temperature field required for yielding a flat melt-crystal interface is obtained. The earlier observation regarding the influence of furnace temperature profile on the interface shape is confirmed and a criterion for achieving a flat interface is obtained. Various furnace temperature profiles are selected and their corresponding melt-crystal interface results are presented.

Taghavi, K.↗
NASA NTRS2011

On Transients in Detached Bridgman Growth

In detached Bridgman growth, a gap exists between the growing crystal and the crucible wall. According to crystal shape stability theory, only specific gap widths will be dynamically stable. Beginning with a crystal diameter that differs from stable conditions, the transient crystal growth process is analyzed. The transient shapes are calculated assuming that the growth angle is constant. Anisotropy and dynamic contact angle effects are considered. In microgravity, dynamic stability depends only on capillary effects and is decoupled from heat transfer. However, heat transfer will influence the crystal-melt interface shape. The local angles and the crystal-melt-vapor triple junction are analyzed and the applicability of the Herring formula is discussed. A potential microgravity experiment is proposed which would enhance our understanding of the detached growth dynamic stability problem.

Mazuruk, K.↗
NASA NTRS1986

Simulation of jet cooling effects on Czochralski crystal growth

The effects of cooling the crystal side surface by blowing a jet of an inert gas are examined in detail for Czochralski crystal growth. A combined model of the crystal + melt, which incorporates the detailed radiation calculations, the shape of the melt-gas meniscus, predicts the growth rate and the crystal-melt interface shape, is used for this study. The convective heat transfer coefficient for the jet is estimated from the correlation available in the literature. The effect of the jet cooling on the interface shape and the pulling rate is significant. The crystal diameter as well as the interface shape tend to be more stable in the environment of the rapid cooling of the crystal by the jet. The crystal diameter or the interface shape can be easily controlled by adjusting the gas flow rate through the jet. This gives the Czochralski pulling an additional degree of freedom facilitating the control of crystal diameter and interface shape.

Srivastava, R. K.↗
NASA NTRS1984

The undercooling of liquids

The formation by melt quenching of such metastable structures as glassy or microcrystalline solids and highly supersaturated solutions is made possible by the extreme resistance of most melts to homophase crystal nucleation at deep undercooling. This nucleation resistance contrasts sharply with the very low kinetic resistance to the movement of crystal-melt interfaces, once formed, in metals and other fluid systems at even minute undercooling. The methods of nucleation study which have proven especially effective in bypassing nucleation by heterophase impurities thereby exposing the high resistance of melts to homophase nucleation may be summarized as follows: observation of the crystallization behavior of dispersed small droplets; drop tube experiments in which liquid drops solidify, under containerless conditions, during their fall in the tube; and observation of the crystallization of bulk specimens immersed in fluxes chosen to dissolve or otherwise deactivate (e.g., by wetting) heterophase nucleants. This method has proven to be remarkably effective in deactivating such nucleants in certain pure metals.

Turnbull, D.↗
NASA NTRS1988

Effect of surface tension anisotropy on cellular morphologies

A three-dimensional weakly nonlinear analysis for conditions near the onset of instability at the crystal-melt interface was carried out to second order, taking into account the effects of latent heat generation and surface-tension anisotropy of the crystal-melt interface; particular consideration was given to the growth of a cubic crystal in the 001-, 011-, and 111-line directions. Numerical calculations by McFadden et al. (1987), performed for an aluminum-chromium alloy with the assumption of a linear temperature field and an isotropic surface tension, showed that only hexagonal nodes (and not hexagonal cells) occurred near the onset of instability. The results of the present analysis indicate that the nonlinear temperature field (which occurs when thermal conductivities of the crystal and the melt are different and/or the latent heat effects are not negligible) can modify this result and, for certain alloys and processing conditions, can cause the occurrence of hexagonal cells near the onset of instability.

Mcfadden, G. B.↗
NASA NTRS1999

Analysis of X-Ray Microradiographs of Al-Au Interface Quench Profile using Modeling of Solidification Including Double-Diffusion and Convection in the Melt

Experimental data on Al-0.8Au horizontal solidification of a 1 mm thick specimen in a BN crucible shows the effect of growth rate on the solidification interface shape. For translation rates below 0.5 micron/s the interface maintains a plain and flat shape. When the translation rate is 3 to 5 micron/s or more, the interface appearance changes to two planar zones, with the zone closer to the bottom having higher inclination. The interface shapes were measured by first quenching in place during growth. X-ray microscopy shows the interface shape within the quenched sample by viewing through the side of the specimen. In order to provide theoretical explanation of the phenomena, numerical modeling was undertaken using finite element code FIDAP. Double diffusion convection in Al-0.8Au melt and crystal-melt interface curvature during directional solidification was analyzed numerically. Actual thermophysical properties of Al-0.8Au including the binary Al-Au phase diagram were used. Although convection in the sample is weak, for the slower translation rate convection and diffusion is sufficient for the redistribution of initial compositional stratification caused by gravity. When translation rate is raised, neither convection nor diffusion can provide proper mixing so that solidification temperatures differ significantly near the bottom within the bulk of the sample. As a result, the solid-liquid interface appears to have two planar zones with different inclination.

Bune, Andris V.↗
NASA NTRS1988

Solutal convection during directional solidification

During directional solidification of a binary alloy at constant velocity, buoyancy-driven fluid flow may occur due to the solute gradients generated by the solidification process. Numerical calculations of the solute and fluid flow fields in the melt have been carried out using finite differences in a two-dimensional, time-dependent model that assumes a planar crystal-melt interface and allows time-dependent gravitational accelerations. The container walls are rigid and perfectly insulating for solute. For constant vertical gravitational accelerations, as the solutal Rayleigh number is varied, multiple steady states and time-dependent states may occur. The bifurcation from the quiescent state may be subcritical or transcritical, depending on the aspect ratio of the container. Calculations have also been performed for a gravitational acceleration that is assumed to be uniform in magnitude with its direction rotating uniformly. Numerical results have been obtained for a Schmidt number of 10 and a gravitational acceleration of 0.0001 G. The maximum variation in the solute concentration at the crystal-melt interface is calculated for various values of the rotation rate of the gravitational acceleration.

Mcfadden, G. B.↗
NASA NTRS1989

Ginzburg-Landau theory for the solid-liquid interface of bcc elements. II - Application to the classical one-component plasma, the Wigner crystal, and He-4

The previously developed Ginzburg-Landau theory for calculating the crystal-melt interfacial tension of bcc elements to treat the classical one-component plasma (OCP), the charged fermion system, and the Bose crystal. For the OCP, a direct application of the theory of Shih et al. (1987) yields for the surface tension 0.0012(Z-squared e-squared/a-cubed), where Ze is the ionic charge and a is the radius of the ionic sphere. Bose crystal-melt interface is treated by a quantum extension of the classical density-functional theory, using the Feynman formalism to estimate the relevant correlation functions. The theory is applied to the metastable He-4 solid-superfluid interface at T = 0, with a resulting surface tension of 0.085 erg/sq cm, in reasonable agreement with the value extrapolated from the measured surface tension of the bcc solid in the range 1.46-1.76 K. These results suggest that the density-functional approach is a satisfactory mean-field theory for estimating the equilibrium properties of liquid-solid interfaces, given knowledge of the uniform phases.

Zeng, X. C.↗
NASA NTRS2014

Water Content in the SW USA Mantle Lithosphere: FTIR Analysis of Dish Hill and Kilbourne Hole Pyroxenites

Kilbourne Hole (NM, USA) and Dish Hill (CA, USA) mantle xenoliths sample continental mantle in two different tectonic settings. Kilbourne Hole (KH) is located in the Rio Grande rift. Dish Hill (DH) is located in the southern Mojave province, an area potentially affected by subduction of the Farallon plate beneath North America. FTIR analyses were obtained on well characterized pyroxenite, dunite and wehrlite xenoliths, thought to represent crystallized melts at mantle depths. PUM normalized REE patterns of the KH bulk-rocks are slightly LREE enriched and consistent with those of liquids generated by < 5% melting of a spinel peridotite source. Clinopyroxenes contain from 272 to 313 ppm weight H2O similar to the lower limit of KH peridotite clinopyroxenes (250-530 ppm H2O). This is unexpected as crystallized melts like pyroxenites should concentrate water more than residual mantle-like peridotites, given that H is incompatible. PUM normalized bulk REE of the DH pyroxenites are characterized by flat to LREE depleted REE profiles consistent with > 6% melting of a spinel peridotite source. Pyroxenite pyroxenes have no detectable water but one DH wehrlite, which bulk-rock is LREE enriched, has 4 ppm H2O in orthopyroxene and <1ppm in clinopyroxene. The DH pyroxenites may thus come from a dry mantle source, potentially unaffected by the subduction of the Farallon plate. These water-poor melts either originated from shallow oceanic lithosphere overlaying the Farallon slab or from continental mantle formed > 2 Ga. The Farallon subduction appears to have enriched in water the southwestern United States lithospheric mantle further east than DH, beneath the Colorado plateau.

Gibler, Robert↗
DOE OSTI2020

Structural disorder, sublattice melting, and thermo-elastic properties of anti-perovskite Li 3 OBr under high pressure and temperature

Here, in situ synchrotron x-ray diffraction experiments were conducted in the system Li-O-Br at pressures up to 6.5 GPa and temperatures up to the melting points. The thermal equation of state determined from the P–V–T measurements indicates that crystalline anti-perovskite Li 3 OBr exhibits similar thermo-elastic properties to common salts. At temperatures that are 50–75 °C below the crystal melting, a pre-melting behavior was inferred based on weakened Bragg intensity and a substantial increase in the diffuse scattering. Concurrent with the onset of pre-melting, an anomalous increase in the lattice volume was observed and is interpreted as anion sublattice disorder. These findings support previous ab initio molecular dynamics simulations based on a simple anion interchange mechanism, indicating that structural disorder below crystal melting temperature can be a main driving force for Li-sublattice melting and superionic transition in the Li 3 OBr anti-perovskite.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Visualizing Uranium Crystallization from Melt: Experiment-Informed Phase Field Modeling and Machine Learning

The focus of this project was to observe and simulate the solidification of uranium metal at the crystallographic level from its molten state. Melting experiments were conducted at two different scales to observe microstructural evolution using either a laboratory-scale induction furnace (hundreds of grams of metal) or a microscope heating stage (hundreds of milligrams of metal), respectively. Experimental parameters and characterization data were then used to inform a phase field model of gamma-U crystal growth as dendrites with or without secondary phase impurities in the form of uranium carbide particles. Finally, training datasets were generated by the phase field model as inputs to a neural network, developed with the aim of providing a faster, cheaper surrogate model for microstructural simulations within a given parameter space. Progress is reported herein for each of these task areas. Ultimately, 1) an optical microscope heating stage capability has been stood-up for uranium metal solidification studies, 2) a phase field model was advanced to simulate multiple uranium grains growing in the presence of carbide impurity particles and 3) a neural network was constructed and optimized to predict the microstructure features of individually growing uranium crystals.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Disordering and H-embrittlement of Pb(110) surface using embedded atom method and molecular dynamics

The dynamics and structure of the crystal melt interface are of great importance in crystal growth, melting, and other properties of the solid-liquid interface. The Embedded Atom Method (EAM), a semiempirical method developed by Daw and Baskes for determining the energetics of atoms in a bulk environment, is a useful method in the computer simulation. The EAM functions of PB in conjunction with the MD code are employed to study melting and disordering of the Pb(100) surface. The EAM functions are fitted to the bulk experimental data at zero temperature, and it is not clear if it will behave correctly at higher temperatures. In fact, it is shown that use of a similar type of potential at higher temperatures might result in a negative coefficient of thermal expansion. The primary purpose here is to perform MD simulation combined with the EAM functions of PB to study melting of the Pb(100) surface. This provides an accurate test of the EAM functions at higher temperatures. In particular, we calculate the two dimensional structure factor, the two dimensional distribution function, and density profile as a function of temperature up to the melting point of lead.

Karimi, Majid↗
NASA NTRS1985

Convective influence on the stability of a cylindrical solid-liquid interface

Experiments in which a long vertical, heated wire is surrounded by concentric annuli of a melt and its crystalline solid show that the convection state changes from a stable unicell surrounded by a stationary cylindrical solid-liquid interface, to a complex time-dependent flow surrounded by a rotating, helical solid-liquid interface. This transition occurs at a Grashof number of approximately 150, which is an order of magnitude less than the critical Grashof number calculated for a liquid annulus surrounded by rigid walls. A linear stability analysis has been carried out for an infinitely tall vertical annulus. When the deformable nature of the crystal-melt interface is taken into account in the boundary conditions, two new modes of instability arise. The most dangerous mode is asymmetrical and corresponds to helical waves travelling vertically upwards. The critical Grashof number and the scaling properties of the eigenstate agree with experiments. The results clearly demonstrate the coupling of convection with crystal-melt interfacial instabilities.

Fang, Q. T.↗
NASA NTRS1999

Modeling the Freezing of SN in High Temperature Furnaces

Presently, crystal growth furnaces are being designed that will be used to monitor the crystal melt interface shape and the solutal and thermal fields in its vicinity during the directional freezing of dilute binary alloys, To monitor the thermal field within the solidifying materials, thermocouple arrays (AMITA) are inserted into the sample. Intrusive thermocouple monitoring devices can affect the experimental data being measured. Therefore, one objective of this work is to minimize the effect of the thermocouples on the data generated. To aid in accomplishing this objective, two models of solidification have been developed. Model A is a fully transient, one dimensional model for the freezing of a dilute binary alloy that is used to compute temperature profiles for comparison with measurements taken from the thermocouples. Model B is a fully transient two dimensional model of the solidification of a pure metal. It will be used to uncover the manner in which thermocouple placement and orientation within the ampoule breaks the longitudinal axis of symmetry of the thermal field and the crystal-melt interface. Results and conclusions are based on the comparison of the models with experimental results taken during the freezing of pure Sn.

Brush, Lucien↗