Theory of phase transitions in solid hydrogen.
Order-disorder transitions in solid hydrogen, discussing model to explain molecular rotation angular momentum operator fluctuations
Flax, L.↗
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Ordering Effects in NbC and TaC
By means of transmission electron microscopy and electron diffraction, evidence has been obtained for the existence of long range carbon atom ordering in single-crystal niobium carbide that has a carbon-to-metal ratio close to the integral composition Nb6C5. The ordering, which gives rise to superlattice and domain structures similar to those observed in V6C5, appears, however, only in samples that have been cooled slowly through the order-disorder temperature of 1025 C. In TaC of similar composition, the ordering, although present, remains very imperfect even after the crystals are subjected to the same thermal treatment. The results are interpreted in terms of the electronic structure of the transition metal carbides as it is currently understood, and their relevance to the mechanical properties of NbC and TaC are discussed.
Venables, J. D.↗
Adsorption of oxygen on W/100/ - Adsorption kinetics and structure
The adsorption of oxygen on W(100) single-crystal surfaces is studied by Auger electron spectroscopy (AES), flash desorption, low-energy electron diffraction (LEED), and retarding-field work-function measurements. The AES results reveal stepwise changes in the sticking coefficients in the coverage range 0 to 1 and activated adsorption at higher coverages. Upon room-temperature adsorption, a series of complex LEED patterns is observed. In layers adsorbed at 1050 K and cooled to room temperature, the p(2 x 1) structure is the first ordered structure observed. This structure shows a reversible order-disorder transition between 700 and 1000 K and is characterized by a work function which is lower than that of the clean surface. Heating room-temperature adsorbates changes their structure irreversibly. At temperatures below 750 K, some new structures are observed.
Bauer, E.↗
Scaled equation of state parameters for gases in the critical region
In the light of recent theoretical developments, the paper presents an accurate characterization of anomalous thermodynamic behavior of xenon, helium 4, helium 3, carbon dioxide, steam and oxygen in the critical region. This behavior is associated with long range fluctuations in the system and the physical properties depend primarily on a single variable, namely, the correlation length. A description of the thermodynamic behavior of fluids in terms of scaling laws is formulated, and the two successfully used scaled equations of state (NBS equation and Linear Model parametric equation) are compared. Methods for fitting both equations to experimental equation of state data are developed and formulated, and the optimum fit for each of the two scaled equations of the above gases are presented and the results are compared. By extending the experimental data for the above one-component fluids to partially miscible binary liquids, superfluid liquid helium, ferromagnets and solids exhibiting order-disorder transitions, the principle of universality is concluded. Finally by using this principle, the critical regions for nine additional fluids are described.
Sengers, J. M. H. L.↗
Phase transitions in the ordered compound TiAl and in alloys having it as a base
The combined effect of alloying and heat treatment on the order-disorder transition in TiAl of stoichiometric composition was investigated. It is concluded from the data obtained that the TiAl 1 to TiAl 2 transition is a phase transition of the second kind. A phase transition was observed in TiAl of equiatomic composition in the 450-550 C temperature range. The introduction of niobium into the ordered compound TiAl of stoichiometric composition, instead of titanium or aluminum atoms, leads to partial softening. In this case, the effect of niobium atoms on softening of the alloys was greater when the niobium was introduced in place of aluminum atoms.
Zelenkov, I. A.↗
Two-dimensional O2 adsorbed on graphite
Properties of two-dimensional O2 adsorbed on graphite are calculated in the extremely low-coverage delta region and for monolayers, with use of pattern-recognition optimization and Monte Carlo techniques. Equilibrium configurations and orientations, orientational order-disorder, melting, and dissociation transitions are predicted at various O2 densities. Phase characteristics, including a plastic crystallite phase, are compared with experiment.
Etters, R. D.↗
Thermodynamic properties and phase transitions in CO2 molecular clusters
The thermodynamic properties of (CO2)N molecular aggregates of size N between 2 and 13 have been investigated. These crystallites exhibit well defined orientational order-disorder rotational transitions accompanied by a structural transition into a plastic crystallite phase. In addition, they exhibit melting and disassociation transitions. It is shown that the interpretation of experimental data, based upon dimer properties, depends crucially on these results. Equilibrium structures and orientations are also given.
Etters, R. D.↗
Chemical and physical studies of type 3 chondrites. I - Metamorphism related studies of Antarctic and other type 3 ordinary chondrites
New thermoluminescence (TL) sensitivity measurements on 17 finds and one fall are presented, and petrologic assignments are made on the basis of TL sensitivity and silicate heterogeneity. The correlation that exists between TL sensitivity and glow curve shape is discussed, with the difference in the glow curve shapes of meteorite types 3.4 and less and type 3.5 and greater being tentatively attributed to an order-disorder transition in plagioclase, the TL phosphor. A correlation between TL sensitivity and heteogeneity of the silicate composition is found, but it tends to break down in the most heterogeneous meteorites. For Antarctic meteorites, the TL data show a much more restricted range in TL sensitivity than in silicate heterogeneity. The Quinyambie meteorite is the only one not consistent with the observed trend. Several explanations are offered, none of them totally satisfactory.
Sears, D. W.↗
Thermoluminescence and Antarctic meteorites
The level of natural thermoluminescence (TL) in meteorites is the result of competition between build-up, due to exposure to cosmic radiation, and thermal decay. Antarctic meteorites tend to have lower natural TL than non-Antarctic meteorites because of their generally larger terrestrial ages. However, since a few observed falls have low TL due to a recent heating event, such as passage within approximately 0.7 astronomical units of the Sun, this could also be the case for some Antarctic meteorites. Dose rate variations due to shielding, heating during atmospheric passage, and anomalous fading also cause natural TL variations, but the effects are either relatively small, occur infrequently, or can be experimentally circumvented. The TL sensitivity of meteorites reflects the abundance and nature of the feldspar. Thus intense shock, which destroys feldspar, causes the TL sensitivity to decrease by 1 to 2 orders of magnitude, while metamorphism, which generates feldspar through the devitrification of glass, causes TL sensitivity to increase by a factor of approximately 10000. The TL-metamorphism relationship is particularly strong for the lowest levels of metamorphism. The order-disorder transformation in feldspar also affect the TL emission characteristics and thus TL provides a means of paleothermometry.
Sears, D. W. G.↗
Modeling of mechanical properties of II-VI materials
This paper reviews some new developments in the theory of alloy correlations, order-disorder transitions, and solidus phase-transition curves. It is argued that semiconductor alloys are never truly random, and the various phenomena that drive deviations from random arrangements are introduced. Likely consequences of correlations on the ability to fine-tune the lattice match of epitaxial layers to substrates, on vacancy formation, on diffusion, and on vapor-phase crystal growth are discussed. Examples are chosen for the alloys Hg(1-x)Cd(x)Te, Hg(1-x)Zn(x)Te, Cd(1-y)Zn(y)Te, and CdSe(1-y)Te(y).
Sher, A.↗
Coulomb Crystallization of Charged Microspheres Levitated in a Gas Discharge Plasma
The technical topic of the project was the experimental observation of Coulomb crystallization of charged microspheres levitated in a gas discharge plasma. This suspension, sometimes termed a dusty plasma, is closely analogous to a colloidal suspension, except that it has a much faster time response, is more optically thin, and has no buoyancy forces to suspend the particles. The particles are levitated by electric fields. Through their collective Coulomb repulsions, the particles arrange themselves in a lattice with a crystalline symmetry, which undergoes an order-disorder phase transition analogous to melting when the effective temperature of the system is increased. Due to gravitational sedimentation, the particles form a thin layer in the laboratory, so that the experimental system is nearly 2D, whereas in future microgravity experiments they are expected to fill a larger volume and behave like a 3D solid or liquid. The particles are imaged using a video camera by illuminating them with a sheet of laser light. Because the suspension is optically thin, this imaging method will work as well in a 3D microgravity experiment as it does in a 2D laboratory system.
Goree, John↗
Atomistic Modeling of Surface and Bulk Properties of Cu, Pd and the Cu-Pd System
The BFS (Bozzolo-Ferrante-Smith) method for alloys is applied to the study of the Cu-Pd system. A variety of issues are analyzed and discussed, including the properties of pure Cu or Pd crystals (surface energies, surface relaxations), Pd/Cu and Cu/Pd surface alloys, segregation of Pd (or Cu) in Cu (or Pd), concentration dependence of the lattice parameter of the high temperature fcc CuPd solid solution, the formation and properties of low temperature ordered phases, and order-disorder transition temperatures. Emphasis is made on the ability of the method to describe these properties on the basis of a minimum set of BFS universal parameters that uniquely characterize the Cu-Pd system.
Bozzolo, Guillermo↗
Lunar and Planetary Science XXXV: Meteorites: Experiments and Spectroscopy
The session "Meteorites: Experiments and Spectroscopy" included the following reports:The Suitability of Laser Induced Breakdown Spectroscopy for Determining the Compositions of Extraterrestrial Material; Deconvolving Terrestrial Alteration Mineral Spectral Signatures from Meteorite Reflectance Measurements; Impacts of Ions and Micrometeorites on Mineral Surfaces: Reflectance and Chemical Changes Found in Ordinary Chondrites; FT-IR Micro-spectroscopy of Fine-grained Planetary Materials: Further Results; Effusion Cell Measurements of the Vapor Pressure of Cobalt at Temperatures up to 2000K: Comparisons with Iron and Nickel; Kinetics of Fe2+-Mg Order-Disorder in P21/c Pigeonite: Implications for Cooling Rates Calculations; Compressional and Shear Wave Velocities in Meteorites; Chemical and Mineralogical Size Segregation in the Impact Disruption of Anhydrous Stone Meteorites; and Shock Pressures of Impacts vs. Crystallization Pressures of Shock-induced Melt Veins of the chondrites.
Source record↗
Puncture-Healing Properties of Carbon Nanotube-Filled Ionomers
Ionomers are polymers that contain ionic groups in relatively low concentrations along the polymer backbone. These ionic groups, in the presence of oppositely charged ions, form aggregates that lead to novel physical properties of the polymer. React-A-Seal(trademark) and Surlyn(trademark) are poly(ethylene-co-methacrylic acid) (EMAA) ionomer-based materials and Nucrel(trademark) is the EMAA acid copolymer neutralized to produce Surlyn(trademark). React-A-Seal(trademark), Surlyn(trademark), and Nucrel(trademark) recover into their original shapes following a high impact puncture at velocities ranging from 300 to 1200 ft/s ('self-healing'). This self-healing process may be of great benefit in space applications where structures are exposed to matter impacts. A thermal IR camera indicated a temperature increase to 98 C for Nucrel(trademark) 925, Surlyn(trademark) 8940, React-A-Seal(trademark), and Surlyn(trademark) 8920 after initial penetration. To understand and generalize the observed phenomena, questions concerning the mechanism of the puncture resealing must be answered. One suggestion is that the elastic character of the melt created by the puncture drives the self-healing. This inference is based on the observed temperature rise of approx. 3 C above the melting temperature of the samples (approx. 95 C) during the impact. With the expectation of gaining additional insight into the self-healing phenomenon, a thermodynamic and viscoelastic investigation was conducted using primarily DSC and DMA. Surlyn(trademark) and React-A-Seal(trademark) showed the characteristic order-disorder transition at approx. 52 C that has been reported in literature. Master curves were constructed from the creep isotherms for the four EMAA samples. An aging study was performed to investigate the irreproducibility and "tailing effect" observed in the creep data. The aging study indicated that, with increased aging time and temperature, changes in the polyethylene matrix lead to complexities in morphology resulting in changes in the magnitude and shape of the creep curves.
Ward, Thomas C.↗
Self-Healing Behavior of Ethylene-Based Ionomers
The self-healing behavior of poly(ethylene-co-methacrylic acid) (EMAA)-based ionomers holds tremendous potential for use in a wide variety of unique applications. However, to effectively utilize this self-healing behavior and to design novel materials which possess this ability, the mechanism by which they heal must first be understood ionomers are a class of polymers that can be described as copolymers containing less than 15 mol% ionic content whereby the bulk properties are governed by ionic interactions within the polymer. These ionic groups aggregate into discrete regions known as multiplets which overlap forming clusters that act as physical cross-links profoundly influencing the bulk physical properties. These clusters possess an order-disorder transition (T(sub i)) where the clustered regions may rearrange themselves given time and stimuli. Recognizing the strong influence of these ionic regions on other well understood ionomer properties, their role in self-heating behavior will be assessed. The self-healing behavior is observed following projectile puncture. It has been suggested that during impact energy is passed to the ionomer material, heating it to the melt state. After penetration, it is proposed that the ionic regions maintain their attractions and flow together patching the hole. Thus, the importance of this ionic character and is unique interaction must be established. This will be accomplished through examination of materials with varying ionic content and through the analysis of the T(sub i). The specific ionomer systems examined include a number of ethylene-based materials. Materials of varying ionic content, including the non-ionic base copolymers, will be examined by peel tests, projectile impact and DSC analysis. The information will also be compared with some basic data on LDPE material.
Kalista, Stephen J., Jr.↗
Design, Processing, and Properties of WTaCrV-Hf Multi-principal Element Alloys
Refractory multi-principal element alloys are candidates for high-temperature structural components due, in part, to their high strength and high melting points. Single-phase materials are initially preferred for isotropic material properties as a function of time and temperature in service conditions. This work outlines a computational rank-ordering and experimental validation methodology for single-phase body-centered-cubic phase stability in WTaCrV-Hf alloys using order–disorder transition temperature. Eight compositions were fabricated by arc-melting and heat-treated at 1400 °C for 24 hrs. X-ray diffraction, energy-dispersive x-ray spectroscopy, and Vickers hardness testing showed alloys with order–disorder transition temperatures below 600 °C formed a single-phase body-centered-cubic structure during solidification and remained single-phase after heat-treatment. The sample possessing the lowest order–disorder transition temperature exhibited slip traces suggestive of room-temperature plastic deformation under Vickers indentation, with both heat-treated single-phase samples exhibiting hardnesses over 800 HV with little cracking compared to tungsten. These results establish order–disorder transition temperature as a viable predictive parameter for multi-principal element alloy phase stability. The methodology outlined in this work provides a framework for future design, fabrication, and characterization of high-temperature structural multi-principal element alloys.
CALPHAD↗
Thermodynamic assessment of the quaternary WTaCrV refractory high entropy alloy as a means to guide experimental approaches
The deployment of fusion energy poses challenges for materials in plasma facing components to withstand high temperatures and thermal gradients, particle implantation and neutron damage. The current material of choice is tungsten, although property degradation limits its consideration in future fusion reactors. Hence, materials with better resistance to harsh environments need to be developed for fusion energy to become a reality. High entropy alloys are being explored as potential candidates with some compositions showing good radiation resistance to defect cluster formation. One of these materials is the WTaCrV system, although only one composition has been tested under ion irradiation. In this work, we study the thermodynamic properties of the entire quaternary alloy composition range. Coupling first principles calculations, cluster expansion approaches, and Monte Carlo methods, we access the free energy functionals, short-range ordering as a function of temperature, and atomic configurations that can be compared to experimental observations. We use this data to inform experiments into compositions with higher propensity to form solid solutions, instead of phase separating. With this formalism we have developed thermodynamic database (TDB) files that can be used to plot quaternary phase diagrams.
Cluster Expansion↗
Beyond the Hype: Navigating the Promise and Pitfalls of Multi-Modal Models for Materials Science
Multi-modal models offer great potential for accelerating discovery in materials and chemical systems, but their adoption raises crucial questions: What materials science challenges are best addressed by multi-modal approaches? How do we weigh the benefits against the resource investment required for multi-modal data acquisition? And critically, how can we optimize experimental workflows to leverage these models effectively? In this presentation, I will delve into the development of multi-modal characterization and analytics, focusing on their application in the demanding fields of next-generation microelectronics and energy storage materials. I will share challenges encountered in designing these workflows, highlighting lessons learned and posing questions that remain unanswered.
AI↗