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Non-Classical Smoothening of Nano-Scale Surface Corrugations

Description: We report the first experimental observation of non-classical morphological equilibration of a corrugated crystalline surface. Periodic rippled structures with wavelengths of 290-550 nm were made on Si(OO1) by sputter rippling and then annealed at 650 - 750 &deg;C. In contrast to the classical exponential decay with time, the ripple amplitude, A<sub>{lambda}</sub>(t), followed an inverse linear decay, A<sub>{lambda}</sub>(t)= A<sub>{lambda}</sub>(0)/(1 +k<sub>{lambda}</sub>t), agreeing with a prediction of Ozdemir and Zangwill. We measure the activation energy for surface relaxation to be 1.6&plusmn;0.2 eV, consistent with an interpretation that dimers mediate transport.
Date: May 20, 1999
Creator: Aziz, Michael J.; Chason, Eric; Erlebacher, Jonah; Floro, Jerrold A. & Sinclair, Michael B.
Partner: UNT Libraries Government Documents Department

The response of the HMX-based material PBXN-9 to thermal insults: thermal decomposition kinetics and morphological changes

Description: PBXN-9, an HMX-formulation, is thermally damaged and thermally decomposed in order to determine the morphological changes and decomposition kinetics that occur in the material after mild to moderate heating. The material and its constituents were decomposed using standard thermal analysis techniques (DSC and TGA) and the decomposition kinetics are reported using different kinetic models. Pressed parts and prill were thermally damaged, i.e. heated to temperatures that resulted in material changes but did not result in significant decomposition or explosion, and analyzed. In general, the thermally damaged samples showed a significant increase in porosity and decrease in density and a small amount of weight loss. These PBXN-9 samples appear to sustain more thermal damage than similar HMX-Viton A formulations and the most likely reasons are the decomposition/evaporation of a volatile plasticizer and a polymorphic transition of the HMX from {beta} to {delta} phase.
Date: December 10, 2010
Creator: Glascoe, E A; Hsu, P C; Springer, H K; DeHaven, M R; Tan, N & Turner, H C
Partner: UNT Libraries Government Documents Department

Notes from Talk on Dimensional Changes in Uranium given on September 19, 1951

Description: It was the purpose of this talk to present up-to-date information with regards to dimensional stabilityof metallic uranium. A brief discusssion concerning the history, present status, proposed theories, and recent results are given. The factors affecting and methods of minimizing dimension changes are outlined.
Date: September 19, 1951
Creator: Hayward, B.R.
Partner: UNT Libraries Government Documents Department

In Situ Transmission Electron Microscopy Heating Studies of Particle Coalescence and Microstructure Evolution in Nanosized Ceramics

Description: Final report on in-situ transmission microscopy heating studies of particle coalescence and microstructure evolution in nanosized ceramics. Report includes summary of work on particle shape changes and stress effects, and novel infiltration techniques in the processing of alumina based ceramics.
Date: June 2, 2006
Partner: UNT Libraries Government Documents Department

Structural Modification of Sol-Gel Materials through Retro Diels-Alder Reaction

Description: Hydrolysis and condensation of organically bridged bis-triethoxysilanes, (EtO){sub 3}Si-R-Si(OEt){sub 3}, results in the formation of three dimensional organic/inorganic hybrid networks (Equation 1). Properties of these materials, including porosity, are dependent on the nature of the bridging group, R. Flexible groups (akylene-spacers longer than five carbons in length) polymerize under acidic conditions to give non-porous materials. Rigid groups (such as arylene-, alkynylene-, or alkenylene) form non-porous, microporous, and macroporous gels. In many cases the pore size distributions are quite narrow. One of the motivations for preparing hybrid organic-inorganic materials is to extend the range of properties available with sol-gel systems by incorporating organic groups into the inorganic network. For example, organically modified silica gels arc either prepared by co-polymerizing an organoalkoxysilane with a silica precursor or surface silylating the inorganic gel. This can serve to increase hydrophobicity or to introduce some reactive organic functionality. However, the type and orientation of these organic functionalities is difficult to control. Furthermore, many organoalkoxysilanes can act to inhibitor even prevent gelation, limiting the final density of organic functionalities. We have devised a new route for preparing highly functionalized pores in hybrid materials using bridging groups that are thermally converted into the desired functionalities after the gel has been obtained. In this paper, we present the preparation and characterization of bridged polysilsesquioxanes with Diels-Alder adducts as the bridging groups from the sol-gel polymerization of monomers 2 and 4. The bridging groups are constructed such that the retro Diela-Alder reaction releases the dienes and leaves the dienophiles as integral parts of the network polymers. In the rigid architecture of a xerogel, this loss of organic functionality should liberate sufficient space to modify the overall porosity. Furthermore, the new porosity will be functionalized with the dienophilic olefin bridging group. We also demonstrate that by changing the type of ...
Date: December 8, 1999
Partner: UNT Libraries Government Documents Department

Characterizing the dealumination of environmentally relevant zeolites using IR, NMR and neutron diffraction techniques

Description: Results of characterization studies monitoring the sequential chemical bond breaking events, local site symmetry, and long range structural modifications of specific zeolites (H-ZSM-5, TS-1) during hydrothermal treatment of these catalyst materials are described. These characterization techniques include infrared spectroscopy of selected probe molecules, magic angle spinning NMR spectroscopy, and powder neutron diffraction. Information regarding selected examples from each of these techniques is presented and the inherent strengths of each is discussed. The experimental insight into the chemical and structural modifications of high surface area microporous catalyst materials as a function of deactivation conditions (hydrothermal conditioning) is highlighted.
Date: July 1, 1997
Creator: Paffett, M.T.; Szanyi, J.; Jacubinas, R.M.; Ott, K.C.; VonDreele, R.; Hughes, C.D. et al.
Partner: UNT Libraries Government Documents Department

Nanometer-scale structural, tribological, and optical properties of ultrathin poly(diacetylene) films

Description: The ability to create organized ultrathin films using organic molecules provides systems whose chemical, mechanical, and optical properties can be controlled for specific applications. In particular, polymerization of oriented mono- and multi-layer films containing the diacetylene group has produced a variety of robust, highly oriented, and environmentally responsive films with unique chromatic properties. These two-dimensional poly(diacetylene) (PDA) films, where the conjugation runs parallel to the film surface, have previously been prepared in a variety of forms. Of particular interest is the optical absorption of PDA due to its {pi}-conjugated backbone. A wide variety of PDA materials, including bulk crystals, thin films, and solutions, exhibit a chromatic transition involving a significant shift in absorption from low to high energy bands of the visible spectrum, thus the PDA appears to transform from a blue to a red color. In addition, the red form is highly fluorescent, while the blue form is not. This transition can be brought about by heat binding of specific biological targets and applied stress (mechanochromism), among others. In this paper, the authors discuss the Langmuir deposition of ultrathin PDA films and the subsequent measurement of their structural, optical, and mechanical properties at the nanometer scale. By altering the head group functionality, the authors can choose between mono- and tri-layer PDA film structures. Measurements with the atomic force microscope (AFM) reveal strongly anisotropic friction properties that are correlated with the orientation of the conjugated polymer backbone orientation. Furthermore, the authors can use the AFM tip or a near field scanning optical microscope (NSOM) tip to locally convert the PDA from the blue form to the red form via applied stress. This represents the first time that mechanochromism has been observed at the nanometer scale. Dramatic structural changes are associated with this mechanochromic transition.
Date: April 17, 2000
Partner: UNT Libraries Government Documents Department

Capturing recrystallization of metals with a multi-scale materials model

Description: The final report for a Laboratory Directed Research and Development project entitled, ``Capturing Recrystallization of Metals in a Multiscale Materials Model'' is presented. In this project, deformation and recrystallization processes have been followed experimentally and theoretically in order to incorporate essential mechanisms from the defect (dislocation) and grain size length scales. A nonlinear rotational gradient theory has been developed which enables the incorporation of microstructural parameters. The evolution of these parameters during deformation and recrystallization has been characterized qualitatively and quantitatively, applying various electron optic techniques ranging over several length scales. The theoretical and experimental framework developed is general. It has been exemplified by an application to recrystallization in single crystals and bicrystals of aluminum. The recrystallization process has been modeled using a 3-D model for the changes in key structural parameters during recrystallization.
Date: April 1, 2000
Creator: Hughes, D. A.; Bammann, D. J.; Godfrey, A.; Prantil, V. C.; Holm, E. A.; Miodownik, M. A. et al.
Partner: UNT Libraries Government Documents Department


Description: Only a limited number of structural studies have been performed on polyurethanes using scanning probe techniques to determine both the microstructure and the corresponding distribution of hard and soft segments within samples. This type of information is needed to better understand the mechanical properties of these materials and to facilitate modeling. In order to address these issues, we have fabricated a series of compression molded segmented poly(ester urethane) samples with hard (HS) to soft segment ratios from 19 to 100%. Samples were examined using scanning probe phase imaging techniques to obtain the topography and corresponding distribution of hard domains before and after heating at 100 C. A number of significant differences were observed between the pre- and post-heat treated samples. Variations in structure and heat-induced morphological changes were directly related to HS content. Fine strand- or fibril-like structures were most prominent in the 23 and 19% HS sample but first appeared at 30% HS. Harder, thicker elongated structures dominated the surface of the 100% HS sample and were seen to a limited extent on all samples, especially after annealing and quenching. The 23% HS sample surface structure depended on quenching rate and time after treatment.
Date: March 1, 2001
Creator: HAWLEY, M.; ORLER, E. & AL, ET
Partner: UNT Libraries Government Documents Department

Fundamental studies of ceramic/metal interfacial reactions at elevated temperatures.

Description: This work characterizes the interfaces resulting from exposing oxide and non-oxide ceramic substrates to zirconium metal and stainless steel-zirconium containing alloys. The ceramic/metal systems together were preheated at about 600 C and then the temperatures were increased to the test maximum temperature, which exceeded 1800 C, in an atmosphere of high purity argon. Metal samples were placed onto ceramic substrates, and the system was heated to elevated temperatures past the melting point of the metallic specimen. After a short stay at the peak temperature, the system was cooled to room temperature and examined. The chemical changes across the interface and other microstructural developments were analyzed with energy dispersive spectroscopy (EDS). This paper reports on the condition of the interfaces in the different systems studied and describes possible mechanisms influencing the microstructure.
Date: December 14, 2000
Creator: McDeavitt, S. M.; Billings, G. W. & Indacochea, J. E.
Partner: UNT Libraries Government Documents Department

Final Report: Hardening and Strain Localization in Single and Polycrystalline Materials Under Cyclic and Monotonic Deformation, January 11, 1985 - July 31, 1997

Description: The subject program on substructure evolution initially focused on strain localization produced by fatigue cycling and especially how such localization affects the cyclic response of polycrystalline pure metal. The latter stages have dealt with strain localization in the heavy monotonic deformation of alloys, which eventually produces forms of localized deformation that include coarse slip bands (CSB's), which are aligned to slip planes and macroscopic shear bands (MSB's), which are not aligned to slip planes. These forms of strain localization are important in that they limit the usable ductility of the material in forming processes.
Date: March 3, 2000
Creator: Laird, Campbell & Bassani, John L.
Partner: UNT Libraries Government Documents Department

Potts model simulation of grain size distributions during final stage sintering

Description: The Potts Monte Carlo model was used to simulate microstructural evolution and characterize grain size distribution during the final stages of sintering. Simultaneous grain growth, pore migration and pore shrinkage were simulated in a system with an initial porosity of 10% with varying ratios of grain boundary mobility to pore shrinkage rates. This investigation shows that the presence of pores changes the grain size distribution and the topological characteristics due to pinning of grains by pores. As pores shrink away, their pinning effect decreases. Once pore shrinkage is complete, normal grain growth is achieved.
Date: September 1, 1998
Creator: Zeng, P. & Tikare, V.
Partner: UNT Libraries Government Documents Department

Molecular dynamic simulations of the lithium coordination environment in phosphate glasses

Description: A molecular dynamics (MD) study of the lithium ultraphosphate glass series, xLi{sub 2}O{center_dot}(1{minus}x)P{sub 2}O{sub 5} (0 {le} x &lt; 0.5) was used to investigate the changes in the Li environment with increasing modifier concentration. The results from the MD simulations indicate that no major structural variations in the Li coordination environment are observed. Changes in the type of oxygen coordinated to the modifier are observed and correlate with the T{sub g} minimum. Additionally, changes in the number of shared phosphorus vertices are observed with increasing modifier concentration, in support of recent models involving the role of the modifier in the extended range structure of phosphate glasses. Empirical calculations of the {sup 6}Li NMR chemical shifts directly from the MD simulation structures is also reported and compared to recent experimental solid-state NMR results.
Date: June 7, 2000
Partner: UNT Libraries Government Documents Department

Hydrogen absorption in epitaxial W/Nb(001) and polycrystalline Fe/Nb(110) multilayers studied in-situ by X-ray/neutron scattering techniques and X-ray absorption spectroscopy

Description: Hydrogen can be absorbed in large quantities by 100 {angstrom} thin Nb layers embedded in epitaxial W/Nb and polycrystalline Fe/Nb multilayers. The solubility and the hydrogen-induced structural changes of the host lattice are explored in-situ by small-angle neutron/X-ray reflectometry and high-angle diffraction. These measurements reveal for both systems that the relative out-of-plane expansion of the Nb layers is considerably larger than the relative increase of the Nb interplanar spacing indicating two distinctly different mechanisms of hydrogen absorption. In Fe/Nb multilayers, hydrogen expands the Nb interplanar spacing in a continuous way as function of the external pressure. In contrast, the Nb lattice expansion is discontinuous in epitaxial W/Nb multilayers: A jump in the Nb(002) Bragg reflection position occurs at a critical hydrogen pressure of 1 mbar. In-situ EXAFS spectroscopy also exhibits an irreversible expansion of the Nb lattice in the film plane for p{sub H{sub 2}}&gt; 1 mbar. This can be regarded as a structural phase transition from an exclusively out-of-plane to a three-dimensionally expanded state at low and high hydrogen pressures, respectively.
Date: November 2, 1999
Creator: Klose, F.; Rehm, C.; Fieber-Erdmann, M.; Holub-Krappe, E.; Bleif, H. J.; Sowers, H. et al.
Partner: UNT Libraries Government Documents Department

Hydrolytic Degradation of Estane 5703

Description: Relative to the unaged Estane{reg_sign} 5703, heating decreases the modulus and ultimate stress for both the dry and humid samples. The sample aged in dry air, quickly recovered to its original mechanical properties. The reversibility of the mechanical properties is a result of the reorganization of the hard segments into domains. For the Estane 5703 samples aged in humid air, the mechanical properties only partially recovered with time. Molecular weight data confirm that differences in the extent of the recovery for the samples aged under humid environments are likely due to the hydrolytic scission of the polyester soft segments. Since the tensile moduli are similar for the samples aged in both the dry and humid environments, it is believed that the phase behavior of the hard domains dictate the mechanical properties at low extensions. However, at higher elongations, the mechanical properties are dominated by the soft segments. Both the influences of morphological changes and chemical changes induced by heating must be considered in multiphase polymers when accelerated aging is utilized to predict long term polymer properties. After accelerated aging experiments, the morphology must be allowed to recover to equilibrium conditions in order to assess the extent of degradation and aging. Also, the effect of different humidities on the rate of hydrolytic degradation are presented.
Date: April 27, 1999
Creator: Wrobleski, D.A.; Smith, M.E. & Orler, E.B.
Partner: UNT Libraries Government Documents Department

Combined macro-meso scale modeling of sintering. Part II, Mesoscale simulations

Description: A mesoscale kinetic Monte Carlo model is presented to simulate microstructural evolution during sintering of 2D complex microstructures which evolves by grain growth, pore migration and densification. No assumptions about the geometry of the evolving microstructure are made. The results of these simulations are used to generate sintering stress and normalize viscous bulk modulus for use in continuum level simulation of sintering. The advantage of these simulations is that they can be used to generate more accurate parameters as various assumptions regarding geometry and transport mechanism are made. The previous companion paper used the results from the mesoscale simulations to simulate shrinkage and warpage in sintering of bilayer ceramics.
Date: May 23, 2000
Partner: UNT Libraries Government Documents Department

Surface Morphology Changes During Pb Deposition on Cu(100): Evidence for Surface Alloyed Cu(100)-c(2x2) Pb

Description: Using Low Energy Electron Microscopy (LEEM), the authors have followed Cu(100) surface morphology changes during Pb deposition at different temperatures. Surface steps advance and 2-D islands nucleate and grow as deposited Pb first alloys, and then dealloys, on a 125 C Cu(100)surface. From LEEM images, they determine how much Cu is being displaced at each stage and find that the amount of material added to the top layer for a complete Pb/Cu(100) c(4x4) reconstruction (a surface alloy) is consistent with the expected c(4x4) Cu content of 0.5 monolayer. However, as the surface changes to the Pb/Cu(100) c(2x2) overlayer, they find that the displaced material from surface dealloying, 0.22ML, is more than a factor of two lower than expected based on a pure Pb c(2x2) overlayer. Further, they find that in the 70 to 130 C range the amount of Cu remaining in c(2x2) increases with increasing substrate temperature during the deposition, showing that surface Cu is alloyed with Pb in the c(2x2) structure at these temperatures. When holding the sample at 125 C, the transformation from the c(2x2) structure to the higher coverage c(5{radical}2 x{radical}2)R45{degree} overlayer structure displaces more Cu, confirming the c(2x2) surface alloy model. They also find the c(2x2) surface has characteristically square 2-D islands with step edges parallel to the (100) type crystallographic directions, whereas the c(5{radical}2 x{radical}2)R45{degree} structure has line-like features which run parallel to the dislocation double rows of this surface's atomic structure and which expand into 2-D islands upon coarsening.
Date: July 13, 2000
Creator: Plass, Richard A. & Kellogg, Gary Lee
Partner: UNT Libraries Government Documents Department

Nucleation and Growth During Faceting of the Platinum Covered W(111) Surface

Description: Low energy electron microscopy (LEEM) and scanning tunneling microscopy (STM) have been used to investigate the faceting of W(111) as induced by Pt. The atomically rough W(111) surface, when fully covered with a monolayer film of Pt and annealed to temperatures higher than {approximately}750 K, experiences a significant morphological restructuring: the initially planar surface undergoes a faceting transition and forms three-sided pyramids with {l_brace}211{r_brace} faces. When Pt is dosed onto the heated surface, the transition from planar to faceted structure proceeds through the nucleation and growth of spatially separated faceted regions, as shown by LEEM. STM reveals the atomic structure of the partially faceted surface, with large planar regions, dotted by clusters of pyramids of various sizes.
Date: July 20, 1999
Creator: Hannon, J. B.; Kellogg, G. L.; Madey, T. E. & Pelhos, K.
Partner: UNT Libraries Government Documents Department

Oxygen-Induced Restructuring of Rutile TiO(2)(110): Formation Mechanism, Atomic Models, and Influence on Surface Chemistry

Description: The rutile TiO{sub 2} (110) (1x1) surface is considered the prototypical ''well-defined'' system in the surface science of metal oxides. Its popularity results partly from two experimental advantages: bulk-reduced single crystals do not exhibit charging, and stoichiometric surfaces--as judged by electron spectroscopes--can be prepared reproducibly by sputtering and annealing in oxygen. We present results that show that this commonly-applied preparation procedure may result in a surface structure that is by far more complex than generally anticipated. Flat, (1x1) terminated surfaces are obtained by sputtering and annealing in ultrahigh vacuum. When re-annealed in oxygen at moderate temperatures (470 K to 660 K), irregular networks of partially-connected, pseudohexagonal rosettes (6.5 x 6 {angstrom} wide), one-unit cell wide strands, and small ({approximately} tens of {angstrom}) (1x1) islands appear. This new surface phase is formed through reaction of oxygen gas with interstitial Ti from the reduced bulk. Because it consists of an incomplete, kinetically-limited (1x1) layer, this phenomenon has been termed restructuring. We report a combined experimental and theoretical study that systematically explores this restructuring process. The influence of several parameters (annealing time, temperature, pressure, sample history, gas) on the surface morphology is investigated using STM. The surface coverage of the added phase as well as the kinetics of the restructuring process are quantified by LEIS and SSIMS measurements in combination with annealing in {sup 18}O-enriched gas. Atomic models of the essential structural elements are presented and are shown to be stable with first-principles density functional calculations. The effect of oxygen-induced restructuring on surface chemistry and its importance for TiO{sub 2} and other bulk-reduced oxide materials is briefly discussed.
Date: July 7, 1999
Creator: Li, Min; Hebenstreit, Wilhelm; Diebold, Ulrike; Henderson, Michael A. & Jennison, Dwight R.
Partner: UNT Libraries Government Documents Department

Gibbsite to Boehmite Transformation in Strongly Caustic and Nitrate Environments

Description: The transformation of gibbsite to boehmite in strongly caustic solutions was studied using quantitative X-ray diffraction, Fourier transform infrared spectroscopy, and transmission electron microscopy techniques. Under hydrothermal conditions we identified two transformation mechanisms; dehydration and in-situ nucleation and dissolution and nucleation. If the reaction container was not completely sealed, dehydration of gibbsite followed by in-situ nucleation of boehmite was the preferred mechanism. Boehmite produced fibrous boehmite particles within the amorphous matrix of the decomposed gibbsite particles, which exhibited a poorly crystalline structure and smaller size than the initial gibbsite particles. In a closed environment, the preferred mechanism was the dissolution of gibbsite along (001) planes. The final boehmite particles were not morphologically related to the initial gibbsite particles and could be many times larger than the gibbsite particles.
Date: November 26, 2002
Creator: Hobbs, D.T.
Partner: UNT Libraries Government Documents Department

Modelling and Experimental Studies of the Effect of Water at the Polymer-Filler Interface in Silica-Filled Siloxane Rubbers

Description: Silica-filled polydimethylsiloxane (PDMS) composite systems find a broad range of applications due to their chemical and environmental resilience and the ability to fine tune, through chemical and processing modifications, the chemical and mechanical properties resulting in a precise engineering property for the final component. Thus, requirements for, and life-performance predictions of, these materials require an understanding of the interaction between the silica filler and the polymer network. Because silica surfaces are well known to have a high affinity for water adsorption, and this water is a critical part of the interface between the silica particles and the polymer matrix, water at this interface has important consequences on the nature of the silica-polymer bonding and subsequently the mechanical behaviour. Previous studies have reported on the water speciation and long-term outgassing kinetics of common fumed and precipitated silicas used in silicone elastomers, and of one such copolymer system in particular. Several different water species were observed to be present with a range of desorption activation energies. The amount and type of species present were observed to be dependent on the thermal and chemical history of the filler and the composite. Solid state Nuclear Magnetic Resonance (NMR) methods based on quantification of residual magnetic dipolar couplings have also been applied, as these measurements have been shown to be quite sensitive to dynamic and morphological changes in elastomer systems. These residual dipolar couplings in elastomeric materials arise due to polymer network constraints (on the NMR timescale) that prevent the averaging, due to reorientations, of the homonuclear dipolar couplings to zero. Residual dipolar couplings, as a result, can be used to test theories of elasticity, gelation, and polymer conformation. In addition, Molecular Dynamics (MD) investigations have found that the removal of water from the polymer-filler interface has a significant effect on the polymer motional dynamics.
Date: August 23, 2004
Creator: Dinh, L N; Schildbach, M A; Balazs, G B; Gee, R & Maxwell, R S
Partner: UNT Libraries Government Documents Department

Research and Design of a Sample Heater for Beam Line 6-2c Transmission X-ray Microscope

Description: There exists a need for environmental control of samples to be imaged by the Transmission X-Ray Microscope (TXM) at the SSRLs Beam Line 6-2c. In order to observe heat-driven chemical or morphological changes that normally occur in situ, microscopes require an additional component that effectively heats a given sample without heating any of the microscope elements. The confinement of the heat and other concerns about the heaters integrity limit which type of heater is appropriate for the TXM. The bulk of this research project entails researching different heating methods used previously in microscopes, but also in other industrial applications, with the goal of determining the best-fitting method, and finally in designing a preliminary sample heater.
Date: August 27, 2012
Creator: Policht, Veronica & /Loyola U., Chicago /SLAC
Partner: UNT Libraries Government Documents Department

“Structural Transformations in Ceramics: Perovskite-like Oxides and Group III, IV, and V Nitrides”

Description: 1 Overview of Results and their Significance Ceramic perovskite-like oxides with the general formula (A. A0. ...)(B. B0. ...)O3and titanium-based oxides are of great technological interest because of their large piezoelectric and dielectric response characteristics.[1] In doped and nanoengineered forms, titantium dioxide finds increasing application as an organic and hydrolytic photocatalyst. The binary main-group-metal nitride compounds have undergone recent advancements of in-situ heating technology in diamond anvil cells leading to a burst of experimental and theoretical interest. In our DOE proposal, we discussed our unique theoretical approach which applies ab initio electronic calculations in conjunction with systematic group-theoretical analysis of lattice distortions to study two representative phase transitions in ceramic materials: (1) displacive phase transitions in primarily titanium-based perovskite-like oxide ceramics, and (2) reconstructive phase transitions in main-group nitride ceramics. A sub area which we have explored in depth is doped titanium dioxide electrical/optical properties.
Date: December 31, 2006
Creator: James P. Lewis (PI, former Co-PI), Dorian M. Hatch (Co-PI, former PI), and Harold T. Stokes (Co-PI)
Partner: UNT Libraries Government Documents Department