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At least 163 records · Page 9

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DOE OSTI2021

Coupling between bulk thermal defects and surface segregation dynamics

Surface segregation is a phenomenon that depends on the delicate interplay between thermodynamic driving forces and kinetic obstacles, for which elevated temperature is often needed to enhance the atom mobility and reach equilibrium. Using the classic system of Cu 3 Au ( 100 ) under nonisothermal conditions, in this study, we show an adatom process underlying transient surface segregation dynamics through the temperature-change-driven creation and annihilation of thermal vacancies in the bulk and the resulting bulk-surface mass exchanges. This is demonstrated by monitoring the surface composition evolution of Cu 3 Au ( 100 ) with temperature changes between 250 and 500 ° C , showing that the increase in temperature decreases monotonically the surface Au concentration as a result of the transfer of more Cu than Au from the bulk to the surface to form Cu-rich clusters of adatoms. Such a bulk thermal defect effect is expected to be universal in inducing the disparity in the bulk-surface mass exchanges of dissimilar atoms in multicomponent materials because of the inherent differences in the vacancy formation energies of the constituent atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Comparative study of crystallization kinetics and phase segregation of triple cation and methylammonium lead iodide perovskites on moisture probing using synchrotron X-ray based radiation

3D mixed perovskites have achieved substantial success in boosting solar cell efficiency, but the complicated perovskite crystal formation pathway remains mysterious. Here we present detailed crystallization kinetics of mixed perovskites FA 0.83 MA 0.17 Pb(I 0.83 Br 0.17 ) 3 , where FA is formamidinium and MA is methylammonium, with the addition of Cs + to form a triple cation perovskite (3-CAT), in a comparison with the perovskite building block MAPbI 3 (MAPI) via static grazing-incidence wide-angle X-ray scattering (GIWAXS) and micro-diffraction measurements. Spin-coated films produced α-perovskite peaks with no PbI 2 or δ-intermediate phases, which was a promising result for the 3-CAT perovskite from micro-diffraction measurements. However, the 3-CAT did not remain stable on probing with varied relative humidity (RH) conditions as segregation back to the δ-intermediate and PbI 2 phase after 10 s of exposure to an RH value of 11% was found to occur from the GIWAXS results. When RH levels were elevated to over 100%, segregation peaks of PbI 2 and δ-intermediate (2H, 4H and 6H) became conspicuous as the α-phase intensity diminished, unlike for MAPI that remains relatively stable. The possible cause of this is hydrophilic bonds that form between the 3-CAT crystals and the small annealing window of the best composition perovskite (5% Cs + ) film.

Shatsala, Miller (ORCID:0009000927230192)↗

DOE OSTI2023

Jahn–Teller-driven phase segregation in Mn x Co 3–x O 4 spinel thin films

Transition metal spinel oxides comprised of earth-abundant Mn and Co have long been explored for their use in catalytic reactions and energy storage. However, understanding functional properties can be challenging due to differences in sample preparation and the ultimate structural properties of the materials. Epitaxial thin film synthesis provides a novel means of producing precisely controlled materials to explore the variations reported in the literature. In this work, Mn x Co 3–x O 4 samples from x = 0 to x = 1.28 were synthesized through molecular beam epitaxy and characterized to develop a material properties map as a function of stoichiometry. Here, films were characterized via in situ x-ray photoelectron spectroscopy, x-ray diffraction, scanning transmission electron microscopy, and polarized K-edge x-ray absorption spectroscopy. Mn cations within this range were found to be octahedrally coordinated, in line with an inverse spinel structure. Samples largely show mixed Mn 3+ and Mn 4+ character with evidence of phase segregation tendencies with the increasing Mn content and increasing Mn 3+ formal charge. Phase segregation may occur due to structural incompatibility between cubic and tetragonal crystal structures associated with Mn 4+ and Jahn–Teller active Mn 3+ octahedra, respectively. Our results help in explaining the reported differences across samples in these promising materials for renewable energy technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Halide segregation to boost all-solid-state lithium-chalcogen batteries

Mixing electroactive materials, solid-state electrolytes, and conductive carbon to fabricate composite electrodes is the most practiced but least understood process in all-solid-state batteries, which strongly dictates interfacial stability and charge transport. Here, we report on universal halide segregation at interfaces across various halogen-containing solid-state electrolytes and a family of high-energy chalcogen cathodes enabled by mechanochemical reaction during ultrahigh-speed mixing. Bulk and interface characterizations by multimodal synchrotron x-ray probes and cryo–transmission electron microscopy show that the in situ segregated lithium halide interfacial layers substantially boost effective ion transport and suppress the volume change of bulk chalcogen cathodes. Various all-solid-state lithium-chalcogen cells demonstrate utilization close to 100% and extraordinary cycling stability at commercial-level areal capacities.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Optimizing thermal stability and mechanical behavior in segregation-engineered nanocrystalline Al–Ni–Ce alloys: A combinatorial study

The deliberate use of solute enrichment at grain boundaries, otherwise known as segregation engineering, is a promising approach to tailor the properties of interface-dominated materials such as nanocrystalline alloys. Here, the ensuing chemical and structural evolution at grain boundaries can give rise to thermal stability and excellent mechanical properties, but the interplay between enrichment, phase decomposition, grain growth, and mechanical behavior exists in a vast composition and processing space. In this study, a combinatorial synthesis and rapid characterization approach was applied to segregation-engineered nanocrystalline Al–Ni–Ce alloys to assess the evolution of microstructure and resulting mechanical behavior as functions of alloying content and annealing conditions. In addition to the identification of alloys and processing conditions that give rise to exceptional thermal stability, strength retention, and homogeneous plastic flow, we construct combined thermal stability and deformation mechanism maps that demarcate several important regimes of behavior.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Bulk segregant and QTL analysis of maltose metabolism in Saccharomyces eubayanus

This study investigates natural variation in maltose utilization among Saccharomyces eubayanus strains isolated from different tree hosts. An F2 population was generated from a cross between strain QC18 (Quercus-associated) and strain CL467.1 (Nothofagus-associated). Bulk segregant analysis (BSA) was performed on the F2 offspring, and QTL mapping was conducted by whole-genome sequencing of two pools of 30 segregants each, representing the lowest and highest growth in high maltose concentrations. For QTL analysis, the parental strains QC18 and CL467.1 were also sequenced.

evolutionary plasticity↗

NASA NTRS1974

Steady state growth and segregation under zero gravity: InSb

It was established that ideal diffusion controlled steady state conditions, never accomplished on earth, were achieved during the growth of Te-doped InSb crystals in Skylab. Surface tension effects were found to establish non-wetting conditions under which free surface solidification took place in confined geometry. It was further found that, under forced contact conditions, surface tension effects led to the formation of surface ridges (not previously observed on earth) which isolated the growth system from its container. In addition, it was possible for the first time to identify unambiguously: the origin of segregation discontinuities associated with facet growth, the mode of nucleation and propagation or rotational twin boundaries, and the specific effect of mechanical-shock perturbations on segregation. The results obtained prove the advantageous conditions provided by outer space. Thus, fundamental data on solidification thought to be unattainable because of gravity induced interference on earth are now within reach.

Witt, A. F.↗

NASA NTRS1973

Surface segregation in titanium as monitored by Auger electron spectroscopy

Investigation of the surface diffusion and segregation of bulk impurities in titanium single crystals under well-defined and controlled experimental conditions. It is shown that an atomically clean titanium single-crystal surface can be obtained by argon ion bombardment within the temperature range from 700 to 800 C. It is demonstrated by Auger electron spectroscopy that, if such clean surfaces are subjected to thermal treatment, bulk impurities, especially sulfur, diffuse out to the crystal surface, and that the rate of surface segregation increases with increasing temperature.

Khan, I. H.↗

NASA NTRS1975

Segregation effects during solidification in weightless melts

Computer programs are developed and used in the study of the combined effects of evaporation and solidification in space processing. The temperature and solute concentration profiles during directional solidification of binary alloys with surface evaporation were mathematically formulated. Computer results are included along with an econotechnical model of crystal growth. This model allows: prediction of crystal size, quality, and cost; systematic selection of the best growth equipment or alloy system; optimization of growth or material parameters; and a maximization of zero-gravity effects. Segregation in GaAs crystals was examined along with vibration effects on GaAs crystal growth. It was found that a unique segregation pattern and strong convention currents exist in GaAs crystal growth. Some beneficial effects from vibration during GaAs growth were discovered. The implications of the results in space processing are indicated.

Li, C.↗

NASA NTRS1978

A numerical treatment of melt/solid segregation - Size of the eucrite parent body and stability of the terrestrial low-velocity zone

Crystal sinking to form cumulates and melt percolation toward segregation in magma pools can be treated with modifications of Stokes' and Darcy's laws, respectively. The velocity of crystals and melt depends, among other things, on the force of gravity (g) driving the separations and the cooling time of the environment. The increase of g promotes more efficient differentiation, whereas the increase of cooling rate limits the extent to which crystals and liquid can separate. The rate at which separation occurs is strongly dependent on the proportion of liquid that is present. The observation of cumulates and segregated melts among the eucrite meteorites is used as a basis for calculating the g (and planet size) required to perform these differentiations. The eucrite parent body was probably at least 10-100 km in radius. The earth's low velocity zone (LVZ) is shown to be unstable with respect to draining itself of excess melt if the melt forms an interconnecting network. A geologically persistent LVZ with a homogeneous distribution of melt can be maintained with melt fractions only on the order of 0.1% or less.

Walker, D.↗

NASA NTRS1981

Melt segregation from partially molten source regions - The importance of melt density and source region size

An investigation is conducted regarding the changes expected in the density contrast between basic melts and peridotites with increasing pressure using the limited data available on the compressibilities of silicate melts and data on the densities of mantle minerals. It is concluded that since compressibilities of silicate melts are about an order of magnitude greater than those of mantle minerals, the density contrast between basic melts and mantle minerals must diminish significantly with increasing pressure. An earlier analysis regarding the migration of liquid in partially molten source regions conducted by Walker et al. (1978) is extended, giving particular attention to the influence of the diminished density contrast between melt and residual crystals with increasing source region depth and to the influence of source region size. This analysis leads to several generalizations concerning the factors influencing the depths at which magmas will segregate from their source regions and the degrees of partial melting that can be achieved in these source regions before melt segregation occurs.

Stolper, E.↗

NASA NTRS1982

Effect of heat transfer of melt/solid interface shape and solute segregation in Edge-Defined Film-Fed growth - Finite element analysis

The effects of the heat transfer environment in Edge-Defined Film-Fed Growth on melt-solid interface shape and lateral dopant segregation are studied by finite-element analysis of two-dimensional models for heat and mass transfer. Heat transfer configurations are studied that correspond to the uniform surroundings assumed in previous models and to lowand high-speed growth systems. The maximum growth rate for a silicon sheet is calculated and the range of validity of one-dimensional heat transfer models is established. The lateral segregation that results from curvature of the solidification interface is calculated for two solutes, boron and aluminum. In this way, heat transfer is linked directly to the uniformity of the product crystal.

Ettouney, H. M.↗

NASA NTRS1982

Semiconductor crystal growth and segregation problems on earth and in space

Semiconductor crystal growth and segregation problems are examined in the context of their relationship to material properties, and some of the problems are illustrated with specific experimental results. The compositional and structural defects encountered in semiconductors are largely associated with gravity-induced convective currents in the melt; additional problems are introduced by variations in stoichiometry. It is demonstrated that in near-zero gravity environment, crystal growth and segregation takes place under ideal steady-state conditions with minimum convective interference. A discussion of the advantages of zero-gravity crystal growth is followed by a summary of problems arising from the absence of gravitational forces.

Gatos, H. C.↗

NASA NTRS1983

Compositional Segregation in Unidirectionally Solidified Solid Solution Crystals

A computer program was developed to model compositional segregation in unidrectionally solidified solid-solution-semiconducting crystals. The program takes into account the variations of the interface segregation constant and solidification rate with composition. Calculations are performed for the HgCdTe solid solution system that is compared with experimental data.

Wang, J. C.↗

NASA NTRS1984

Segregation of Impurities in Directionally Solidified Silicon

Hall measurements and four-point probe resistivity measurements are used to determine the concentration profile of boron and iron in doped semi-conductor silicon ingots grown by the Bridgman technique. The concentration profiles are fitted to the normal segregation equation and the effective segregation coefficient, K sub eff, is calculated. The average value of K sub eff, is 0.803 for boron. For iron, K sub eff, is concentration dependent and is in the range 0.00008 to 0.00012.

Ravishankar, P. S.↗

NASA NTRS1982

Natural convection in melt crystal growth - The influence of flow pattern on solute segregation

The results of two lines of research aimed at calculating the structure of the flows driven by buoyancy in small-scale crystal growth systems and at understanding the coupling between these flows, the shape of the solidification interface, and dopant segregation in the crystal are reviewed. First, finite-element methods are combined with computer-aided methods for detecting multiple steady solutions to analyze the structure of the buoyancy-driven axisymmetric flows in a vertical cylinder heated from below. This system exhibits onset of convection, multiple steady flows, and loss of the primary stable flow beyond a critical value of the Rayleigh number. Second, results are presented for calculations of convection, melt/solid interface shape, and dopant segregation within a vertical ampoule with thermal boundary conditions that represent a prototype of the vertical Bridgman growth system.

Brown, R. A.↗

NASA NTRS1985

Influence of dendrite network defects on channel segregate growth

The solidifying ingot interdendritic flow analysis in which channel segregates are assumed to be produced by interdendritic fluid flow dissolving channels in the primary dendrite network is presently refined by examining the flow through a dendrite network possessing a small defect. Attention is given to the section of the mushy zone in a solidifying casting. Since defects such as that presently treated are unavoidable in a real casting, a more reliable indication may be furnished of the occurrence of channel segregates.

Simpson, M.↗

NASA NTRS1985

Heat Flow and Segregation in Directional Solidification

This research is composed of three major components: (1) development of interface morphology control for automated Bridgman growth of semiconductor systems; (2) comparative analysis of segregation during crystal growth in a reduced gravity environment and in the presence of magnetic fields; and (3) consequences of seeding by meltback in Bridgman growth under reduced gravity conditions. In attempts to optimize furnace design for crystal growth in a reduced gravity environment, an analytical approach to heat transfer was developed. It was thus found that charge confining crucibles diminish the ability to control the growth interface morphology through its position within the gradient zone. A heat pipe hot zone system for Bridgman growth, in reduced gravity environment, of crystal with diameters up to 16 mm was developed. For growth of Ga-doped germanium in the multipurpose (ASTP) furnace, it was found that the application of transverse magnetic fields (up to 36 kg) does not substantially increase the effective distribution coefficient; i.e., diffusion-controlled segregation observed in reduced gravity environment cannot be reached nor approached by magnetic field induced melt stabilization.

Witt, A. F.↗