Generalization of theory for estimation of interfacial energies
Interfacial energy and free energy estimation by quasi-continuum approximation for two component water-organic or organic-organic liquid systems
Elbing, E.↗
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Determination of Interfacial Energy for Solid-State Precipitation
Precipitation of strengthening phases from solid state is a critical process for many materials. For example, the high-temperature creep resistance of Ni-based superalloys is governed by ’ precipitates. However, the interfacial energy which controls the precipitation is expensive to determine experimentally. For simulations, the atomic nature of precipitation events necessitates using Molecular Dynamics (MD) so relying on fitting to a-priori experimental behavior is not required. However, the solid-state precipitation takes orders of magnitude longer time than is accessible for traditional MD simulation. Taking inspiration from Kinetic Monte-Carlo (KMC) methods for simulating diffusion on a rigid lattice, we have developed a hybrid KMC-MD approach to enable simulation of solid-state precipitation (and determination of the interfacial energy). Implementing these methods in LAMMPS, we calculated the interfacial energy for the ’ precipitation out of a super-saturated phase in Ni-based superalloys. The resulting interfacial energy value for the Ni-Al system is well within the accuracy of experimental values, demonstrating the capability of this method. Enabling the calculation of the interfacial energy without a-priori experimental knowledge of the precipitation unlocks a more efficient ICME-based approach for guiding annealing protocols in Ni-based superalloys and other solid-state precipitation systems.
Precipitation↗
Effects of crystal-melt interfacial energy anisotropy on dendritic morphology and growth kinetics
Morphological and kinetic studies of succinonitrile, a BCC crystal with a low (0.5 percent) anisotropy and pivalic acid, and FCC crystal with relatively large (5 percent) anisotropy in solid-liquid interfacial energy, show clearly that anisotropy in the solid-liquid interfacial energy does not affect the tip radius-velocity relationship, but has a profound influence on the tip region and the rate of amplification of branching waves. Anisotropy of the solid-liquid interfacial energy may be one of the key factors by which the microstructural characteristics of cast structures reflect individual material behavior, especially crystal symmetry.
Glicksman, M. E.↗
Influence of gravity level and interfacial energies on dispersion-forming tendencies in hypermonotectic Cu-Pb-Al alloys
Results on the nondirectional solidification of several hypermonotectic Cu-Pb-Al alloys were obtained aboard NASA's KC-135 zero-gravity aircraft in order to determine the influence of interfacial energies and gravity levels on dispersion-forming tendencies. The Al content was systematially varied in the alloys. The dispersion-forming ability is correlated with gravity level during solidification, the interfacial energy between the immiscible phases, and the tendency for the minority immiscible phase to wet the walls of the crucible.
Andrews, J. B.↗
The influence of interfacial energies and gravitational levels on the directionally solidified structures in hypermonotectic alloys
Various Cu-Pb-Al alloys were directionally solidified under 1-g conditions and alternating high-g/low-g conditions (achieved using NSAS's KC-135 aircraft) as a means of studying the influence of interfacial energies and gravitational levels on the resulting microstructures. Directional solidification of low Al content alloys was found to result in samples with coarser more irregular microstructures than in alloys with high Al contents under all the gravity conditions considered. Structures are correlated with interfacial energies, growth rates, and gravitational levels.
Andrews, J. B.↗
Graphite/copper alloy interfacial energies determined using the sessile drop method
Graphite surfaces are not wet by pure copper. This lack of wetting is responsible for a debonding phenomenon that was found in continuous graphite fiber/copper matrix composites materials subjected to elevated temperatures. By suitably alloying copper, its capability to wet graphite surfaces can be enhanced. In situ measurements of graphite/copper alloy wetting angles were made using the sessile drop method. Interfacial energy values were calculated based upon these measurements.
Devincent, Sandra M.↗
Correlation of interfacial free energy in binary and ternary systems.
Correlation between interfacial tension in binary and ternary systems and reciprocal solubility of bulk phases, assuming concentration as function of thickness
De Chazal, L. E. M.↗
Determination of the mean solid-liquid interface energy of pivalic acid
A high-confidence solid-liquid interfacial energy is determined for an anisotropic material. A coaxial composite having a cylindrical specimen chamber geometry provides a thermal gradient with an axial heating wire. The surface energy is derived from measurements of grain boundary groove shapes. Applying this method to pivalic acid, a surface energy of 2.84 erg/sq cm was determined with a total systematic and random error less than 10 percent. The value of interfacial energy corresponds to 24 percent of the latent heat of fusion per molecule.
Singh, N. B.↗
Solid/liquid interfacial free energies in binary systems
Description of a semiquantitative technique for predicting the segregation characteristics of smooth interfaces between binary solid and liquid solutions in terms of readily available thermodynamic parameters of the bulk solutions. A lattice-liquid interfacial model and a pair-bonded regular solution model are employed in the treatment with an accommodation for liquid interfacial entropy. The method is used to calculate the interfacial segregation and the free energy of segregation for solid-liquid interfaces between binary solutions for the (111) boundary of fcc crystals. The zone of compositional transition across the interface is shown to be on the order of a few atomic layers in width, being moderately narrower for ideal solutions. The free energy of the segregated interface depends primarily upon the solid composition and the heats of fusion of the component atoms, the composition difference of the solutions, and the difference of the heats of mixing of the solutions.
Nason, D.↗
A study of the applicability of nucleation theory to quasi-thermodynamic transitions of second and higher Ehrenfest-order, supplement 3
The work includes an investigation of the applicability of the nucleation theory to second and higher order thermodynamic transitions in the Ehrenfest sense, and a number of significant conclusions relevant to first order transitions, as well. The underlying theoretical method consisted of expanding the Gibbs' free energy in a Maclarin or Taylor series and then using fundamental thermodynamic determinable quantities, and interpreting the results. Work was performed on the existence and interpretation of an interfacial energy between phases in a second order transition in addition to an investigation of the solid-liquid interfacial energy for various polymers. Extensive considerations were devoted to various aspects of a particular polymer, polyvinylidene fluoride (PVDF or PVF2), including an experimetal investigation of the effects of an applied electric field on the morphology of melt crystallization and on the nucleation and growth of polarized domains.
Barker, R. E., Jr.↗
Low energy dislocation structures in epitaxy
The principle of minimum energy was applied to epitaxial interfaces to show the interrelationship beteen misfit, overgrowth thickness and misfit dislocation spacing. The low energy dislocation configurations were presented for selected interfacial geometries. A review of the interfacial energy calculations was made and a critical assessment of the agreement between theory and experiment was presented. Modes of misfit accommodation were presented with emphasis on the distinction between kinetic effects and equilibrium conditions. Two-dimensional and three-dimensional overgrowths were treated together with interdiffusion-modified interfaces, and several models of interfacial structure were treated including the classical and the current models. The paper is concluded by indicating areas of needed investigation into interfacial structure.
Van Der Merwe, Jan H.↗
Levitation Technology in International Space Station Research
The International Space Station (ISS) is a unique multidisciplinary orbiting laboratory for science and technology research, enabling discoveries that benefit life on Earth and exploration of the universe. ISS facilities for containerless sample processing in Materials Science experiments include levitation devices with specimen positioning control while reducing containment vessel contamination. For example, ESA's EML (ElectroMagnetic Levitator), is used for melting and solidification of conductive metals, alloys, or semiconductors in ultra-high vacuum, or in high-purity gaseous atmospheres. Sample heating and positioning are accomplished through electromagnetic fields generated by a coil system. EML applications cover investigation of solidification and microstructural formation, evaluation of thermophysical properties of highly reactive metals (whose properties can be very sensitive to contamination), and examination of undercooled liquid metals to understand metastable phase convection and influence convection on structural changes. MSL utilization includes development of novel light-weight, high-performance materials. Another facility, JAXA's ELF (Electrostatic Levitation Furnace), is used to perform high temperature melting while avoiding chemical reactions with crucibles by levitating a sample through Coulomb force. ELF is capable of measuring density, surface tension, and viscosity of samples at high temperatures. One of the initial ELF investigations, Interfacial Energy-1, is aimed at clarification of interfacial phenomena between molten steels and oxide melts with industrial applications in control processes for liquid mixing. In addition to these Materials Science facilities, other ISS investigations that involve levitation employ it for biological research. For example, NASA's "Magnetic 3D Culturing and Bioprinting" investigation uses magnetic levitation for three-dimensional culturing and positioning of magnetized cells to generate spheroid assemblies for biomedical applications. Levitation is also used as a modeled microgravity ground analog in the NASA OsteoOmics ISS investigation, which tests whether magnetic levitation accurately simulates microgravity conditions by studying gravitational regulation of osteoblast and osteoclast genomics and metabolism. Elucidating the cellular mechanisms of bone loss in microgravity contributes to the understanding of bone loss in medical disorders on Earth, which may lead to development of preventive or therapeutic countermeasures. Thus, the ISS state-of-the-art laboratory offers various levitation capability platforms with applications for innovative research in Materials and Life Sciences disciplines, with benefits for humanity.
Guinart-Ramirez, Y.↗
The effects of pressure on the nucleation rate of an undercooled liquid
The pressure dependence of the nucleation rate of an undercooled liquid is examined by analyzing the relationship between surface energy and external pressure. The dependence of the melt-crystal interfacial energy on the applied pressure is modeled, and the increase (decrease) in undercooling due to an applied pressure is described for substances which have positive (negative) values of delta-upsilon. A cavitation-nucleation argument is formulated along the lines of Hickling (1965) with attention given to the possibilities of negative and positive pulses about a bubble in the liquid.
Lee, Chun P.↗
Improving Tracer Particle Surface Properties for Wind Tunnel Research
The surface properties of micron size polystyrene latex microspheres (PSLs) modified with quaternary alkylammonium (QA) surfactants were investigated, with a focus on the relationship between surface chemistry and adhesion. These investigations were motivated by the need to develop non-fouling tracer particles for wind tunnel studies. The goals were to relate the work of adhesion between particles and substrates to the type and amount of QA modifier in order to optimize the performance of PSL tracers. Surfactant-free emulsion polymerization (SFEP) can produce PSLs for wind tunnel tracers. Covalentlybound charged groups (derived from the initiator) stabilize PSL surfaces in water. This work used PSLs with anionic surface groups. Previous studies indicated that surface-bound charged groups on PSLs have a significant impact on their interfacial energy. Modifying charged surface groups therefore offers a method to modulate PSL interfacial properties. In this work, PSLs and films were modified by adsorption of QA surfactants.
Schmitz, Russell C.↗
Development of graphite/copper composites utilizing engineered interfaces
In situ measurements of graphite/copper alloy contact angles were made using the sessile drop method. The interfacial energy values obtained from these measurements were then applied to a model for the fiber matrix interfacial debonding phenomenon found in graphite/copper composites. The formation obtained from the sessile drop tests led to the development of a copper alloy that suitably wets graphite. Characterization of graphite/copper alloy interfaces subjected to elevated temperatures was conducted using Scanning Electron Microscopy, Energy Dispersive Spectroscopy, Auger Electron Spectroscopy, and X Ray Diffraction analyses. These analyses indicated that during sessile drop tests conducted at 1130 C for 1 hour, copper alloys containing greater than 0.98 at pct chromium form continuous reaction layers of approx. 10 microns in thickness. The reaction layers are adherent to the graphite surface. The copper wets the reaction layer to form a contact angle of 60 deg or less. X ray diffraction results indicate that the reaction layer is Cr3C2.
Devincent, Sandra M.↗
Predictions of nucleation theory applied to Ehrenfest thermodynamic transitions
A modified nucleation theory is used to determine a critical nucleus size and a critical activation-energy barrier for second-order Ehrenfest thermodynamic transitions as functions of the degree of undercooling, the interfacial energy, the heat-capacity difference, the specific volume of the transformed phase, and the equilibrium transition temperature. The customary approximations of nucleation theory are avoided by expanding the Gibbs free energy in a Maclaurin series and applying analytical thermodynamic expressions to evaluate the expansion coefficients. Nonlinear correction terms for first-order-transition calculations are derived, and numerical results are presented graphically for water and polystyrene as examples of first-order and quasi-second-order transitions, respectively.
Barker, R. E., Jr.↗
Free surfaces and multilayer interfaces in the GaAs/AlAs system
Semiempirical potential energy functions have been utilized for a variety of calculations in the Ga-Al-As system. Surface energies have been calculated for several orientations of GaAs. Ledge energies for the GaAs (0 0 -1) (As-terminated) surface show long-range interaction effects with the ledge energy increasing with spacing. GaAs (001)/AlAs (001) superlattices have been simulated for a range of interlayer spacings with the excess interfacial energy per interlayer increasing from 5 erg/sq cm at an interlayer spacing of 1 molecular layer (5.8 A) to 50 erg/sq cm at an interlayer spacing of 18 molecular layers (103.8 A).
Choi, D. K.↗
On the morphological development of second-phase particles in elastically-stressed solids
We examine the equilibrium shape and the dynamics of the morphological evolution of a coherent misfitting particle in an elastically anisotropic medium. No a priori assumptions are made on the possible particle morphologies; the particle evolves in a manner consistent with both the diffusion and elastic fields surrounding the particle and the thermodynamics of interfaces in stressed solids. Through these calculations we find the thermodynamically stable equilibrium shape of a misfitting particle. By thermodynamically stable we mean that all the equilibrium conditions, elastic, chemical and interfacial are satisfied simultaneously, in contrast to previous treatments which determined the equilibrium shape by minimizing the sum of the elastic and interfacial energies for certain classes of particle shapes. We find that the equilibrium particle morphologies are not simple geometric shapes, have fourfold symmetry and a continuously varying interfacial curvature with position along the interface. Furthermore, the results show that the times required for a particle to evolve to its equilibrium morphology are likely to be within those which are accessible experimentally. In addition, we develop a general approach for determining the equilibrium shape of a particle in an elastically stressed solid.
Voorhees, P. W.↗