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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.

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All sourcesNASA NTRSDOE OSTI
NASA NTRS1974

Free energies of formation of WC and WzC and the thermodynamic properties of carbon in solid tungsten

The activity of carbon in the two-phase regions - W + WC and W + W2C was obtained from the carbon content of iron rods equilibrated with mixtures of metal plus carbide powders. From this activity data the standard free energies of formation of WC and W2C were calculated. The temperature of the invariant reaction W2C = W + WC was fixed at 1570 + or - 5K. Using available solubility data for C in solid W, the partial molar free energy of C in the dilute solid solution was also calculated. The heat of solution of C in W, and the excess entropy for the interstitial solid solution, were computed, assuming that the carbon atoms reside in the octahedral interstices of bcc W.

Gupta, D. K.↗
NASA NTRS1977

Energies of formation for ejecta blankets of giant impacts

Ejection energy-diameter scaling relations for impact craters are studied by assuming the energy is equal to a constant times the diameter raised to a (different) constant power. These scaling relations are derived from least-squares fits to calculated ejection energies over a range of crater diameters and vary according to ejection angle, ejecta blanket distribution, planetary radius, and the depth-diameter ratio. Extremely broad changes in ejection angle and ejecta blanket distribution result in relatively small changes in the total energy. The way in which the exponent in the scaling relation is dependent on the planetary radius of curvature as well as on the exponent of the power-law depth-diameter scaling relation is described. Two ejection energy-diameter scaling relations, one for simple craters with depth-diameter ratios of approximately 0.2 and the other for large complex craters, are presented. The scaling relations explicitly include target density, surface gravity, and planetary radius.

Croft, S. K.↗
NASA NTRS1993

The Manson impact crater: Estimation of the energy of formation, possible size of the impacting asteroid or comet, and ejecta volume and mass

A research program on the Manson impact structure has substantially improved our knowledge of the detailed features of this eroded crater. As part of our structural studies, we have derived a value of 21 km for the diameter of the final transient cavity formed during crater excavation. With this information, we can estimate the energy of formation of the Manson crater and the possible size of the impacting asteroid or comet. In addition, we have estimated the near- and far-field ejecta volumes and masses.

Roddy, D. J.↗
NASA NTRS1986

Analysis of boron carbides' electronic structure

The electronic properties of boron-rich icosahedral clusters were studied as a means of understanding the electronic structure of the icosahedral borides such as boron carbide. A lower bound was estimated on bipolaron formation energies in B12 and B11C icosahedra, and the associated distortions. While the magnitude of the distortion associated with bipolaron formation is similar in both cases, the calculated formation energies differ greatly, formation being much more favorable on B11C icosahedra. The stable positions of a divalent atom relative to an icosahedral borane was also investigated, with the result that a stable energy minimum was found when the atom is at the center of the borane, internal to the B12 cage. If incorporation of dopant atoms into B12 cages in icosahedral boride solids is feasible, novel materials might result. In addition, the normal modes of a B12H12 cluster, of the C2B10 cage in para-carborane, and of a B12 icosahedron of reduced (D sub 3d) symmetry, such as is found in the icosahedral borides, were calculated. The nature of these vibrational modes will be important in determining, for instance, the character of the electron-lattice coupling in the borides, and in analyzing the lattice contribution to the thermal conductivity.

Howard, Iris A.↗
NASA NTRS1990

Vacancy formation and extraction energies in semiconductor compounds and alloys

A model for calculating the extraction energies and vacancy-formation energies in diamond-cubic and zinc-blende semiconductors is developed on the basis of Harrison's (1980, 1983) tight-binding theory. The extraction energies provide a reference from which other final states of the removed atoms can be calculated. The results of calculations show that, in a given compound, the calculated extraction energies are larger for the anion than for the cation, with the difference between the cation and the anion being larger in the II-VI than in the III-V compounds. This is in agreement with experimental results.

Berding, M. A.↗
NASA NTRS1992

Energetics and structural properties of twist grain boundaries in Cu

Structural and energetics properties of atoms near a grain boundary are of great importance from theoretical and experimental standpoints. From various experimental work it is concluded that diffusion at low temperatures at polycrystalline materials take place near grain boundary. Experimental and theoretical results also indicate changes of up to 70 percent in physical properties near a grain boundary. The Embedded Atom Method (EAM) calculations on structural properties of Au twist grain boundaries are in quite good agreement with their experimental counterparts. The EAM is believed to predict reliable values for the single vacancy formation energy as well as migration energy. However, it is not clear whether the EAM functions which are fitted to the bulk properties of a perfect crystalline solid can produce reliable results on grain boundaries. One of the objectives of this work is to construct the EAM functions for Cu and use them in conjunction with the molecular static simulation to study structures and energetics of atoms near twist grain boundaries in Cu. This provides tests of the EAM functions near a grain boundary. In particular, we determine structure, single vacancy formation energy, migration energy, single vacancy activation energy, and interlayer spacing as a function of distance from grain boundary. Our results are compared with the available experimental and theoretical results from grain boundaries and bulk.

Karimi, Majid↗
NASA NTRS1999

Heats of Formation and Bond Energies in Group III Compounds

We present heats of formation and bond energies for Group-III compounds obtained from calculations of molecular ground-state I electronic energies. Data for compounds of the form MXn are presented, where M = B, Al, Ga, and In, X = He H, Cl, and CH3, and n = 1-3. Energies for the B, Al, and Ga compounds are obtained from G2 predictions, while those for the In compounds are obtained from CCSD(T)/CBS calculations; these are the most accurate calculations for indium-containing compounds published to date. In most cases, the calculated thermochemistry is in good agreement with published values derived from experiments for those species that have well-established heats of formation. Bond energies obtained from the heats of formation follow the expected trend (Cl much greater than CH3 approx. H). However, the CH3M-(CH3)2 bond energies obtained for trimethylgallium and trimethylindium are considerably stronger (greater than 15 kcal/mol) than currently accepted values.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1992

Method for calculating alloy energetics

A semiempirical method for the computation of alloy energies is introduced. It is based on the equivalent-crystal theory of defect-formation energies in elemental solids. The method is both simple and accurate. Heats of formation as a function of composition are computed for some binary alloys of Cu, Ni, Al, Ag, Pd, Pt, and Au using the heats of solution in the dilute limit as experimental input. The separation of heats into strain and chemical components helps in understanding the energetics. In addition, lattice-parameter contractions seen in solid solutions of Ag and Au are accurately predicted. Good agreement with experiment is obtained in all cases.

Bozzolo, Guillermo↗
NASA NTRS1974

Low-temperature thermostatics of face-centered-cubic metallic hydrogen

The thermostatic properties of a high-symmetry phase of metallic hydrogen with atomic sphere radius between 0.1 and 1.5 bohr are studied, with special emphasis accorded to electronic screening and quantum proton motion. The electron-proton and proton-proton interactions receive a perturbation treatment based on the Singwi dielectric function, while the proton motion is handled by self-consistent harmonic approximation. Quantum behavior is found to be less pronounced than expected, and nuclear magnetism is absent. The phonon spectrum is, however, affected by screening and large proton motion. The zero-point vibrational energy and the superconducting critical temperature are below previous estimates. The crystalline-defect formation energies are a few times the Debye energy, which implies that defects contribute significantly to melting at the lower particle densities.

Caron, L. G.↗
NASA NTRS2001

Endo-Fullerene and Doped Diamond Nanocrystallite Based Models of Qubits for Solid-State Quantum Computers

Models of encapsulated 1/2 nuclear spin H-1 and P-31 atoms in fullerene and diamond nanocrystallite, respectively, are proposed and examined with ab-initio local density functional method for possible applications as single quantum bits (qubits) in solid-state quantum computers. A H-1 atom encapsulated in a fully deuterated fullerene, C(sub 20)D(sub 20), forms the first model system and ab-initio calculation shows that H-1 atom is stable in atomic state at the center of the fullerene with a barrier of about 1 eV to escape. A P-31 atom positioned at the center of a diamond nanocrystallite is the second model system, and 3 1P atom is found to be stable at the substitutional site relative to interstitial sites by 15 eV, Vacancy formation energy is 6 eV in diamond so that substitutional P-31 atom will be stable against diffusion during the formation mechanisms within the nanocrystallite. The coupling between the nuclear spin and weakly bound (valance) donor electron coupling in both systems is found to be suitable for single qubit applications, where as the spatial distributions of (valance) donor electron wave functions are found to be preferentially spread along certain lattice directions facilitating two or more qubit applications. The feasibility of the fabrication pathways for both model solid-state qubit systems within practical quantum computers is discussed with in the context of our proposed solid-state qubits.

Park, Seongjun↗
NASA NTRS1993

Diffusion on Cu surfaces

Understanding surface diffusion is essential in understanding surface phenomena, such as crystal growth, thin film growth, corrosion, physisorption, and chemisorption. Because of its importance, various experimental and theoretical efforts have been directed to understand this phenomena. The Field Ion Microscope (FIM) has been the major experimental tool for studying surface diffusion. FIM have been employed by various research groups to study surface diffusion of adatoms. Because of limitations of the FIM, such studies are only limited to a few surfaces: nickel, platinum, aluminum, iridium, tungsten, and rhodium. From the theoretical standpoint, various atomistic simulations are performed to study surface diffusion. In most of these calculations the Embedded Atom Method (EAM) along with the molecular static (MS) simulation are utilized. The EAM is a semi-empirical approach for modeling the interatomic interactions. The MS simulation is a technique for minimizing the total energy of a system of particles with respect to the positions of its particles. One of the objectives of this work is to develop the EAM functions for Cu and use them in conjunction with the molecular static (MS) simulation to study diffusion of a Cu atom on a perfect as well as stepped Cu(100) surfaces. This will provide a test of the validity of the EAM functions on Cu(100) surface and near the stepped environments. In particular, we construct a terrace-ledge-kink (TLK) model and calculate the migration energies of an atom on a terrace, near a ledge site, near a kink site, and going over a descending step. We have also calculated formation energies of an atom on the bare surface, a vacancy in the surface, a stepped surface, and a stepped-kink surface. Our results are compared with the available experimental and theoretical results.

Karimi, Majid↗
NASA NTRS1990

Application of the embedded atom method to Pb and Be

We have derived the embedding energy functional and two-body potential of the embedded atom method using decreasing exponentials for both the electron density and the two body potential. The embedding function was obtained from the equation of state given by Rose et al. (1984). Because of the form of the embedding function, the equilibrium lattice constant, cohesive energy, and bulk modulus are automatically satisfied. The two parameters phi(e) and gamma of the two-body potential were determined by fitting to shear modulus and the single vacancy formation energy. Contributions of up to the third nearest neighbors were included in the evaluation of the charge density rho and the two-body potential phi. The stability and anisotropy of each structure were estimated and compared with the available experimental data.

Karimi, M.↗
NASA NTRS2022

Ab initio Screening of Refractory Nitrides and Carbides for High Temperature Hydrogen Permeation Barriers

Density functional theory was used to screen eleven refractory materials – two pure metals, six nitrides, and three carbides–as high-temperature hydrogen permeation barriers to prevent hydrogen embrittlement. Activation energies were calculated for atomic hydrogen (H) diffusion into the first subsurface layer from the lowest energy surface of the high-temperature phase of each candidate material. The candidate barrier materials with the highest activation energies are h-BN, c-BN, HfN, and ZrN with predicted barriers of 3.25 eV, 3.23 eV, 3.14 eV, and 2.76 eV, respectively. Strain energies, Bader charges, and density of states were calculated for the diffusing H at the relaxed initial state and the transition state to provide insight into contributing factors to high energy barriers. The diffusing H atom in materials with the highest predicted barriers are protic. In addition, interstitial H atoms induce mid-gap states in the density of states of both BN polymorphs. The nitrogen retention of each nitride material at high temperatures was predicted using nitrogen vacancy formation energies with respect to gaseous nitrogen. Experimental evaluation of nitrogen retention in h-BN, ZrN, and TiN confirmed their resistance to nitrogen loss at 1773 K. However, of these nitrides, TiN is predicted to be the least stable. This work identifies multiple promising materials that are predicted to be effective hydrogen barriers at high temperatures and that are stable at temperatures above 2700 K, with BN predicted to perform best.

Density Functional Theory (DFT)↗
NASA NTRS1999

Formation and Migration Energies of Interstitials in Silicon Under Strain Conditions

Simulation calculations are conducted for Si substrates to analyze formation and diffusion energies of interstitials under strain condition using statics methods .based on a Stillinger-Weber type potential function. Defects in the vicinity of the surface region and in the bulk are examined, and the role played by compressive and tensile strains on the energetics of interstitials is investigated. Results indicate that strain alters defect energetics which, in turn, modifies their diffusion characteristics.

Halicioglu, Timur↗
NASA NTRS1971

Physical electronics and surface physics

Pumping effect in oxygen reaction with hot tungsten cathode, and spectrometic measurements of formation energies for volatile species in gas-solid chemical reactions

Franklin, J. E.↗