Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “function composition”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Helium atmospheric pressure plasma jets touching dielectric and metal surfaces

Atmospheric pressure plasma jets (APPJs) are being investigated in the context plasma medicine and biotechnology applications, and surface functionalization. The composition of the surface being treated ranges from plastics, liquids, and biological tissue, to metals. The dielectric constant of these materials ranges from as low as 1.5 for plastics to near 80 for liquids, and essentially infinite for metals. The electrical properties of the surface are not independent variables as the permittivity of the material being treated has an effect on the dynamics of the incident APPJ. In this paper, results are discussed from a computational investigation of the interaction of an APPJ incident onto materials of varying permittivity, and their impact on the discharge dynamics of the plasma jet. The computer model used in this investigation solves Poisson's equation, transport equations for charged and neutral species, the electron energy equation, and the Navier-Stokes equations for the neutral gas flow. The APPJ is sustained in He/O{sub 2} = 99.8/0.2 flowing into humid air, and is directed onto dielectric surfaces in contact with ground with dielectric constants ranging from 2 to 80, and a grounded metal surface. Low values of relative permittivity encourage propagation of the electric field into the treated material and formation and propagation of a surface ionization wave. High values of relative permittivity promote the restrike of the ionization wave and the formation of a conduction channel between the plasma discharge and the treated surface. The distribution of space charge surrounding the APPJ is discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Transport properties of (Ca{sub 1−x}Sr{sub x})Mn{sub 0.95}Sb{sub 0.05}O{sub 3} perovskites

The transport properties as a function of composition and temperature of (Ca{sub 1−x}Srx)Mn{sub 0.95}Sb0.{sub 05}O{sub 3} perovskite compounds have been investigated for the first time using extended rigid ion model (ERIM). (Ca{sub 1−x}Srx)Mn{sub 0.95}Sb0.{sub 05}O{sub 3} (x = 0.0, 0.10, 0.15 and 0.17) exhibit a single phase with an orthorhombic perovskite structure (Pnma). Furthermore, to understand better the thermodynamical properties of the present system, ERIM is developed and applied to study the specific heat for these compounds over a wide range of temperature. The trends of variation of computed thermodynamical and transport properties have shown remarkable good agreement with corresponding experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Liquid-liquid interfacial properties of a symmetrical Lennard-Jones binary mixture

We determine the interfacial properties of a symmetrical binary mixture of equal-sized spherical Lennard-Jones molecules, σ{sub 11} = σ{sub 22}, with the same dispersive energy between like species, ϵ{sub 11} = ϵ{sub 22}, but different dispersive energies between unlike species low enough to induce phase separation. We use the extensions of the improved version of the inhomogeneous long-range corrections of Janecek [J. Phys. Chem. B 110, 6264 (2006)], presented recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] and Martínez-Ruiz et al. [J. Chem. Phys. 141, 184701 (2014)], to deal with the interaction energy and microscopic components of the pressure tensor. We perform Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of the symmetrical mixture with different cut-off distances r{sub c} and in combination with the inhomogeneous long-range corrections. The pressure tensor is obtained using the mechanical (virial) and thermodynamic route. The liquid-liquid interfacial tension is also evaluated using three different procedures, the Irving-Kirkwood method, the difference between the macroscopic components of the pressure tensor, and the test-area methodology. This allows to check the validity of the recent extensions presented to deal with the contributions due to long-range corrections for intermolecular energy and pressure tensor in the case of binary mixtures that exhibit liquid-liquid immiscibility. In addition to the pressure tensor and the surface tension, we also obtain density profiles and coexistence densities and compositions as functions of pressure, at a given temperature. According to our results, the main effect of increasing the cut-off distance r{sub c} is to sharpen the liquid-liquid interface and to increase the width of the biphasic coexistence region. Particularly interesting is the presence of a relative minimum in the total density profiles of the symmetrical mixture. This minimum is related with a desorption of the molecules at the interface, a direct consequence of a combination of the weak dispersive interactions between unlike species of the symmetrical binary mixture, and the presence of an interfacial region separating the two immiscible liquid phases in coexistence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Effect of methyl red dye on dielectric and conductivity properties of PEO/CdCl{sub 2} electrolytes

In this report the conductivity and dielectric properties of polyethylene oxide-cadmium chloride (PEO/CdCl{sub 2}) polymer electrolyte films doped with an azo dye methyl red (MR) are discussed. The films were prepared by solution casting technique at different concentrations of the dye in PEO/CdCl{sub 2} electrolyte. The thermal behavior, chemical interaction of the dye with the electrolyte and surface morphology were studied by differential scanning calorimetry (DSC), Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM) respectively. The conductivity and dielectric properties were measured as a function of composition and temperature using complex impedance spectroscopy. The temperature dependent electrical conductivity of the films exhibited Arrhenius type behavior. Conductivity and dielectric results also signify the enhancement in the amorphous phase of the polymer electrolyte dye systems. The value of highest conductivity observed is 1.21x10{sup −4} at 343K and the conductivity of the film was enhanced by a three orders of magnitude.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Optical response of mixed methylammonium lead iodide and formamidinium tin iodide perovskite thin films

Here, mixed tin (Sn) and lead (Pb) based perovskite thin films have been prepared by solution processing combining methylammonium lead iodide (MAPbI 3 ) and formamidinium tin iodide (FASnI 3 ) precursors. Optical response in the form of complex dielectric function (ε = ε 1 + iε 2 ) spectra and absorption coefficient (α) spectra of (FASnI 3 ) 1-x (MAPbI 3 ) x based perovskite films have been extracted over a spectral range 0.74 to 5.89 eV using spectroscopic ellipsometry. Absorption band edge energy changes as a function of composition for films including FASnI 3 , MAPbI 3 , and mixed x = 0.20, 0.35, 0.40, and 0.6 (FASnI 3 ) 1-x (MAPbI 3 ) x perovskites. (FASnI 3 ) 0.60 (MAPbI 3 ) 0.4 is found to have the minimum absorption band edge energy near ~1.2 eV.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Understanding the mechanism of hardness enhancement in tantalum-substituted tungsten monoboride solid solutions

The differential strain behavior of Ta x W 1-x B solid solutions has been studied as a function of composition using high-pressure radial X-ray diffraction in a diamond-anvil cell under non-hydrostatic pressure (up to ~65 GPa) to understand the hardening mechanisms in this family of materials. The hardness of tungsten monoboride (WB) can be increased by adding tantalum and reaches a maximum at a doping level of 50 at. % with a value of 42.8 ± 2.6 GPa under an applied load of 0.49 N. Plateaus were observed in the differential strain data for both the (020) and (002) directions, suggesting that this is the primary slip system in this material. These plateaus were modified by the addition of Ta, indicating that strengthening of the (002) and (020) planes by solid solution hardening was primarily responsible for the hardness enhancements in Ta x W 1-x B solid solutions. In contrast, the differential strain supported by the (200) plane linearly increases with pressure up to the highest pressures reached in this work (>60 GPa) and shows almost no change with metal composition. Because of the very different compression behavior in the (200) and (020) planes, change in the b/a ratio with pressure provides a unique way to visualize the onset of plastic behavior. This onset varies from ~15 GPa for samples with 5% Ta to more than 30 GPa for the sample with 50% Ta. Finally, the ambient bulk modulus of each solid-solution sample was determined using the second-order Birch-Murnaghan equation-of-state and found to be ~340 GPa for all phases.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Mapping XANES spectra on structural descriptors of copper oxide clusters using supervised machine learning

Understanding the origins of enhanced reactivity of supported, subnanometer in size, metal oxide clusters is challenging due to the scarcity of methods capable to extract atomic-level information from the experimental data. Due to both the sensitivity of X-ray absorption near edge structure (XANES) spectroscopy to the local geometry around metal ions and reliability of theoretical spectroscopy codes for modeling XANES spectra, supervised machine learning approach has become a powerful tool for extracting structural information from the experimental spectra. Here, we present the application of this method to grazing incidence XANES spectra of size-selective Cu oxide clusters on flat support, measured in operando conditions of the methanation reaction. We demonstrate that the convolution neural network can be trained on theoretical spectra and utilized to “invert” experimental XANES data to obtain structural descriptors—the Cu–Cu coordination numbers. As a result, we were able to distinguish between different structural motifs (Cu 2 O-like and CuO-like) of Cu oxide clusters, transforming in reaction conditions, and reliably evaluate average cluster sizes, with important implications for the understanding of structure, composition, and function relationships in catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Phage-based delivery of CRISPR-associated transposases for targeted bacterial editing

Phage λ, a well-characterized temperate phage, has been recently leveraged for bacterial genome editing by selectively delivering base editors into targeted bacterial species. We extend this concept by engineering phage λ to deliver CRISPR-guided transposases, accomplishing large insertions and targeted gene disruptions. To achieve this, we engineered phage λ using homologous recombination paired with Cas13a-based counterselection for precise phage modifications. Initially, we established the utility of Cas13a in phage λ by conducting minimal recoding edits, deletions, and insertions. Subsequently, we scaled up the engineering to embed the comprehensive DNA-editing CRISPR-Cas transposase (DART) system within the phage genome, creating λ-DART phages. These modified λ-DART phages were then employed to infectEscherichia coli, generating CRISPR RNA-guided transposition events in the host genome. Applying our engineered λ-DART phages to monocultures and a mixed bacterial community comprising three genera led to efficient, precise, and specific gene knockouts and insertions in the targetedE. colicells, achieving editing efficiencies surpassing 50% of the population. This research enhances phage-mediated genome editing by enabling efficient in situ gene integrations in bacteria, offering an avenue for further application in microbial community contexts. This scalable method enables flexible microbial genome editing in situ to manipulate the function and composition of diverse ecosystems.

Science & Technology - Other Topics↗
DOE OSTI2013

Similarities in STXM-NEXAFS Spectra of Atmospheric Particles and Secondary Organic Aerosol Generated from Glyoxal, α-Pinene, Isoprene, 1,2,4-Trimethylbenzene, and d-Limonene

Functional group composition of particles produced in smog chambers are examined using scanning transmission X-ray microscopy (STXM) with near-edge X-ray absorption fine structure (NEXAFS) spectroscopy in order to identify characteristic spectral signatures for secondary organic aerosol (SOA). Glyoxal uptake studies showed absorption for mainly alkyl, carbon-nitrogen (C-N), and carboxylic carbonyl groups. The SOA formed from the photooxidation of α-pinene (with and without isoprene) showed stronger absorptions for alkyl and carbonyl groups than the glyoxal studies. The mass ratio of carbonyl to acid group was larger in α-pinene-only experiments relative to the mixed α-pinene-isoprene experiments. The chamber particle spectra were compared with the ambient particle spectra from multiple field campaigns to understand the potential SOA sources. One hundred nineteen particles from six field campaigns had spectral features that were considered similar to the chamber-SOA particles: MILAGRO-2006 (9 particles), VOCALS-2008 (42 particles), Whistler-2008 (22 particles), Scripps Pier-2009 (9 particles), Bakersfield-2010 (25 particles), and Whistler-2010 (12 particles). These similarities with SOA formed from glyoxal, α-pinene (with and without isoprene), 1,2,4-trimethylbenzene, and limonene provide spectroscopic evidence of SOA products from these precursors in ambient particles.

Shakya, Kabindra M↗
DOE OSTI2015

Thermodynamic properties of model CdTe/CdSe mixtures

We report on the thermodynamic properties of binary compound mixtures of model groups II–VI semiconductors. We use the recently introduced Stillinger–Weber Hamiltonian to model binary mixtures of CdTe and CdSe. We use molecular dynamics simulations to calculate the volume and enthalpy of mixing as a function of mole fraction. The lattice parameter of the mixture closely follows Vegard's law: a linear relation. This implies that the excess volume is a cubic function of mole fraction. A connection is made with hard sphere models of mixed fcc and zincblende structures. We found that the potential energy exhibits a positive deviation from ideal soluton behaviour; the excess enthalpy is nearly independent of temperatures studied (300 and 533 K) and is well described by a simple cubic function of the mole fraction. Using a regular solution approach (combining non-ideal behaviour for the enthalpy with ideal solution behaviour for the entropy of mixing), we arrive at the Gibbs free energy of the mixture. The Gibbs free energy results indicate that the CdTe and CdSe mixtures exhibit phase separation. The upper consolute temperature is found to be 335 K. Finally, we provide the surface energy as a function of composition. Moreover, it roughly follows ideal solution theory, but with a negative deviation (negative excess surface energy). This indicates that alloying increases the stability, even for nano-particles.

36 MATERIALS SCIENCE↗
DOE OSTI2011

ON THE EFFICIENCY OF THE TIDAL STIRRING MECHANISM FOR THE ORIGIN OF DWARF SPHEROIDALS: DEPENDENCE ON THE ORBITAL AND STRUCTURAL PARAMETERS OF THE PROGENITOR DISKY DWARFS

The tidal stirring model posits the formation of dwarf spheroidal galaxies (dSphs) via the tidal interactions between late-type, rotationally supported dwarfs and Milky-Way-sized host galaxies. Using a comprehensive set of collisionless N-body simulations, we investigate the efficiency of the tidal stirring mechanism for the origin of dSphs. In particular, we examine the degree to which the tidal field of the primary galaxy affects the sizes, masses, shapes, and kinematics of the disky dwarfs for a range of dwarf orbital and structural parameters. Our study is the first to employ self-consistent, equilibrium models for the progenitor dwarf galaxies constructed from a composite distribution function and consisting of exponential stellar disks embedded in massive, cosmologically motivated dark matter halos. Exploring a wide variety of dwarf orbital configurations and initial structures, we demonstrate that in the majority of cases the disky dwarfs experience significant mass loss and their stellar distributions undergo a dramatic morphological, as well as dynamical, transformation. Specifically, the stellar components evolve from disks to bars and finally to pressure-supported, spheroidal systems with kinematic and structural properties akin to those of the classic dSphs in the Local Group (LG) and similar environments. The self-consistency of the adopted dwarf models is crucial for confirming this complex transformation process via tidally induced dynamical instabilities and impulsive tidal heating of the stellar distribution. Our results suggest that such tidal transformations should be common occurrences within the currently favored cosmological paradigm and highlight the key factor responsible for an effective metamorphosis to be the strength of the tidal shocks at the pericenters of the orbit. We also demonstrate that the combination of short orbital times and small pericentric distances, characteristic of dwarfs being accreted by their hosts at high redshift, induces the strongest and most complete transformations. Our models also indicate that the efficiency of the transformation via tidal stirring is affected significantly by the structure of the progenitor disky dwarfs. While the mass-to-light ratios, M/L, of the dwarf galaxies typically decrease monotonically with time as the extended dark matter halos are efficiently tidally stripped, we identify a few cases where this trend is reversed later in the evolution when stellar mass loss becomes more effective. We also find that the dwarf remnants satisfy the relation V{sub max}={radical}3 {sigma}{sub *}, where {sigma}{sub *} is the one-dimensional, central stellar velocity dispersion and V{sub max} is the maximum halo circular velocity, which has intriguing implications for the missing satellites problem. Assuming that the distant dSphs in the LG, such as Leo I, Tucana, and Cetus, are the products of tidal stirring, our findings suggest that these galaxies should have only been partially stirred by the tidal field of their hosts. We thus predict that these remote dwarfs should exhibit higher values of V{sub rot}/{sigma}{sub *}, where V{sub rot} is the stellar rotational velocity, compared with those of dSphs located closer to the primary galaxies. Overall, we conclude that the action of tidal forces from the hosts constitutes a crucial evolutionary mechanism for shaping the nature of dwarf galaxies in environments such as that of the LG. Environmental mechanisms of this type should thus be included as ingredients in models of dwarf galaxy formation and evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Herschel observations of extraordinary sources: Analysis of the full Herschel/HIFI molecular line survey of sagittarius B2(N)

A sensitive broadband molecular line survey of the Sagittarius B2(N) star-forming region has been obtained with the Heterodyne Instrument for the Far-Infrared (HIFI) instrument on the Herschel Space Observatory, offering the first high spectral resolution look at this well-studied source in a wavelength region largely inaccessible from the ground (625-157 μm). From the roughly 8000 spectral features in the survey, a total of 72 isotopologues arising from 44 different molecules have been identified, ranging from light hydrides to complex organics, and arising from a variety of environments from cold and diffuse to hot and dense gas. We present a local thermodynamic equilibrium (LTE) model to the spectral signatures of each molecule, constraining the source sizes for hot core species with complementary Submillimeter Array interferometric observations and assuming that molecules with related functional group composition are cospatial. For each molecule, a single model is given to fit all of the emission and absorption features of that species across the entire 480-1910 GHz spectral range, accounting for multiple temperature and velocity components when needed to describe the spectrum. As with other HIFI surveys toward massive star-forming regions, methanol is found to contribute more integrated line intensity to the spectrum than any other species. We discuss the molecular abundances derived for the hot core where the LTE approximation is generally found to describe the spectrum well, in comparison to abundances derived for the same molecules in the Orion KL region from a similar HIFI survey. Notably, we find significantly higher abundances of amine- and amide-bearing molecules (CH{sub 3}NH{sub 2}, CH{sub 2}NH, and NH{sub 2}CHO) toward Sgr B2(N) than Orion KL and lower abundances of some complex oxygen-bearing molecules (CH{sub 3}OCHO in particular). In addition to information on the chemical composition of the hot core, the strong far-infrared dust continuum allows a number of molecules to be detected in absorption in the Sgr B2(N) envelope for the first time at high spectral resolution, and we discuss the possible physical origin of the kinematic components observed in absorption. Additionally, from the detection of new HOCO{sup +} transitions in absorption compared to published HCO{sup +} isotopic observations, we discuss constraints on the gas-phase CO{sub 2} abundance and compare this to observations of the ice composition in the Galactic center region, and to CO{sub 2} abundance estimates toward other high-mass star-forming regions. The reduced HIFI spectral scan and LTE model are made available to the public as a resource for future investigations of star-forming regions in the submillimeter and far-infrared.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Wildfire impact on soil microbiome life history traits and roles in ecosystem carbon cycling

Abstract Wildfires, which are increasing in frequency and severity with climate change, reduce soil microbial biomass and alter microbial community composition and function. The soil microbiome plays a vital role in carbon (C) and nitrogen (N) cycling, but its complexity makes it challenging to predict post-wildfire soil microbial dynamics and resulting impacts on ecosystem biogeochemistry. The application of biogeochemically relevant conceptual trait-based frameworks to the soil microbiome can distill this complexity, enabling enhanced predictability of soil microbiome recovery following wildfire and subsequent impacts to biogeochemical cycles. Conceptual frameworks that have direct links to soil C and N cycling have been developed for the soil microbiome; the Y-A-S framework overviews soil microbiome life history strategies that have tradeoffs with one another and others have proposed frameworks specific to wildfire. Here, we aimed to delineate post-wildfire changes of bacterial traits in western US coniferous forests to inform how severe wildfire influences soil microbiome recovery and resultant biogeochemical cycling. We utilized a comprehensive metagenome-assembled genome catalog from post-wildfire soils representing 1 to 11 years following low- and high-severity burning to identify traits that enable the persistence of microbial taxa in burned soils and influence ecosystem C and N cycling. We found that high-severity wildfire initially selects for fast growers and, up to a decade post-fire, taxa that invest in genes for acquiring diverse resources from the external environment, which in combination could increase soil C losses. This work begins to disentangle how climate change–induced shifts in wildfire behavior might alter microbially mediated soil biogeochemical cycling.

Nelson, Amelia R.↗
DOE OSTI2024

Meta-omics reveals role of photosynthesis in microbially induced carbonate precipitation at a CO2-rich geyser

Abstract Microbially induced carbonate precipitation (MICP) is a natural process with potential biotechnological applications to address both carbon sequestration and sustainable construction needs. However, our understanding of the microbial processes involved in MICP is limited to a few well-researched pathways such as ureolytic hydrolysis. To expand our knowledge of MICP, we conducted an omics-based study on sedimentary communities from travertine around the CO2-driven Crystal Geyser near Green River, Utah. Using metagenomics and metaproteomics, we identified the community members and potential metabolic pathways involved in MICP. We found variations in microbial community composition between the two sites we sampled, but Rhodobacterales were consistently the most abundant order, including both chemoheterotrophs and anoxygenic phototrophs. We also identified several highly abundant genera of Cyanobacteriales. The dominance of these community members across both sites and the abundant presence of photosynthesis-related proteins suggest that photosynthesis could play a role in MICP at Crystal Geyser. We also found abundant bacterial proteins involved in phosphorous starvation response at both sites suggesting that P-limitation shapes both composition and function of the microbial community driving MICP.

Violette, Marlene J.↗
DOE OSTI2024

Phylogenetic distribution and experimental characterization of corrinoid production and dependence in soil bacterial isolates

Abstract Soil microbial communities impact carbon sequestration and release, biogeochemical cycling, and agricultural yields. These global effects rely on metabolic interactions that modulate community composition and function. However, the physicochemical and taxonomic complexity of soil and the scarcity of available isolates for phenotypic testing are significant barriers to studying soil microbial interactions. Corrinoids—the vitamin B12 family of cofactors—are critical for microbial metabolism, yet they are synthesized by only a subset of microbiome members. Here, we evaluated corrinoid production and dependence in soil bacteria as a model to investigate the ecological roles of microorganisms involved in metabolic interactions. We isolated and characterized a taxonomically diverse collection of 161 soil bacteria from a single study site. Most corrinoid-dependent bacteria in the collection prefer B12 over other corrinoids, while all tested producers synthesize B12, indicating metabolic compatibility between producers and dependents in the collection. Furthermore, a subset of producers release B12 at levels sufficient to support dependent isolates in laboratory culture at estimated ratios of up to 1000 dependents per producer. Within our isolate collection, we did not find strong phylogenetic patterns in corrinoid production or dependence. Upon investigating trends in the phylogenetic dispersion of corrinoid metabolism categories across sequenced bacteria from various environments, we found that these traits are conserved in 47 out of 85 genera. Together, these phenotypic and genomic results provide evidence for corrinoid-based metabolic interactions among bacteria and provide a framework for the study of nutrient-sharing ecological interactions in microbial communities.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2011

Periodicity property of relativistic Thomson scattering with application to exact calculations of angular and spectral distributions of the scattered field

We prove that the analytical expression of the intensity of the relativistic Thomson scattered field for a system composed of an electron interacting with a plane electromagnetic field can be written in the form of a composite periodic function of only one variable, that is, the phase of the incident field. This property is proved without using any approximation in the most general case in which the field is elliptically polarized, the initial phase of the incident field and the initial velocity of the electron are taken into consideration, and the direction in which the radiation is scattered is arbitrary. This property leads to an exact method for calculating the angular and spectral distributions of the scattered field, which reveals a series of physical details of these distributions, such as their dependence on the components of the initial electron velocity. Since the phase of the field is a relativistic invariant, it follows that the periodicity property is also valid when the analysis is made in the inertial system in which the initial velocity of the electron is zero in the case of interactions between very intense electromagnetic fields and relativistic electrons. Consequently, the calculation method can be used for the evaluation of properties of backscattered hard radiations generated by this type of interaction. The theoretical evaluations presented in this paper are in good agreement with the experimental data from literature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Theoretical calculation of the melting curve of Cu-Zr binary alloys

Helmholtz free energies of the dominant binary crystalline solids found in the Cu-Zr system at high temperatures close to the melting curve are calculated. This theoretical approach combines fundamental measure density functional theory (applied to the hard-sphere reference system) and a perturbative approach to include the attractive interactions. The studied crystalline solids are Cu(fcc), Cu 51 Zr 14 (β), CuZr(B 2 ), CuZr 2 (C11b), Zr(hcp), and Zr(bcc). The calculated Helmholtz free energies of crystalline solids are in good agreement with results from molecular-dynamics (MD) simulations. Using the same perturbation approach, the liquid phase free energies are calculated as a function of composition and temperature, from which the melting curve of the entire composition range of this system can be obtained. Phase diagrams are determined in this way for two leading embedded atom method potentials, and the results are compared with experimental data. Furthermore, theoretical melting temperatures are compared both with experimental values and with values obtained directly from MD simulations at several compositions.

36 MATERIALS SCIENCE↗