Materials Literature
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The problem of dynamic symmetric branching of an initial single brittle crack propagating at a given speed under plane loading conditions is studied within a continuum mechanics approach. Griffith's energy criterion and the principle of local symmetry are used to determine the cracks paths. The bifurcation is predicte…
The structure of the (sqrt[5] x sqrt[5])R26.6 degrees reconstruction of LaAlO3 (001) has been determined using transmission electron diffraction combined with direct methods. It has a lanthanum oxide termination with one lanthanum vacancy per surface unit cell. Density functional calculations indicate that charge comp…
Materials which can undergo slow diffusive transformations as well as fast displacive transformations are studied using the phase-field method. The model captures the essential features of the time-temperature-transformation (TTT) diagrams, continuous cooling transformation (CCT) diagrams, and microstructure formation…
The strain of GaN layers grown by Metal Organic Chemical Vapor Deposition (MOCVD) on three vicinal 4H-SiC substrates (0, 3.4 and 8 offcut from [0001] towards [11-20] axis) is investigated by X-ray Diffraction (XRD), Raman Scattering and Cathodoluminescence (CL). The strain relaxation mechanisms are analyzed for each m…
We present a study of electric, thermal and thermoelectric transport in elemental Bismuth, which presents a Nernst coefficient much larger than what was found in correlated metals. We argue that this is due to the combination of an exceptionally low carrier density with a very long electronic mean-free-path. The low t…
This paper has been withdrawn by the author(s), due a crucial error in Eqn. 30.
The high-frequency Raman-active phonon modes of metallic single-walled carbon nanotubes (SWNTs) are thought to be characterized by Kohn anomalies (KAs), which are expected to be modified by the doping-induced tuning of the Fermi energy level $ε_F$, obtained through the intercalation of SWNTs with alkali atoms or by th…
We study computationally the electron transport properties of dithiocarboxylate terminated molecular junctions. Transport properties are computed self-consistently within density functional theory and nonequilibrium Green's functions formalism. A microscopic origin of the experimentally observed current amplification…
NaYF 4:Yb 3+,Er 3+ nanocrystals showing high colloidal solubility in water have been obtained by treating the nanocrystals with 1-hydroxyethane-1,1-diphosphonic acid (HEDP). HEDP attaches to the surface of the nanoparticles and leads to well-separated particles in aqueous solution as verified by IR spectroscopy and dy…
Ceria nanotubes with extended cavities can be obtained by a facile oxidation−coordination-assisted dissolution process of the partially oxidized one-dimensional Ce(OH)3. Moreover, the ceria nanotubes with large cavities and thin walls exhibit excellent reducibility and high oxygen storage capacity, indicating they are…
Crystallographers are increasingly determining structures of protein constructs that include His tags. Many have taken for granted that these tags have little effect on the native structure. This paper surveys and compares crystal structures with and without His tags. It is observed that actual refined tag residues fi…
BACKGROUND: C(60) is a highly insoluble nanoparticle that can form colloidal suspended aggregates in water, which may lead to environmental exposure in aquatic organisms. Previous research has indicated toxicity from C(60) aggregate; however, effects could be because of tetrahydrofuran (THF) vehicle used to prepare ag…
On rough surfaces, two distinct wetting modes can appear. These two states are usually described by the theories of Cassie (drops suspended on top of roughness features) and Wenzel (drops impaled on roughness features). Whereas the wetting transition from the Cassie to the Wenzel state has been relatively well studied…
Formation of Mn-doped ZnSe quantum dots (Mn:ZnSe d-dots) using nucleation-doping strategy was studied systematically and optimized through greener approaches. The resulting d-dots were with high ( approximately 50%) photoluminescence (PL) quantum yield (QY), which was achieved by the controlled formation of small-size…
Nano-twinned copper exhibits an unusual combination of ultrahigh strength and high ductility, along with increased strain-rate sensitivity. We develop a mechanistic framework for predicting the rate sensitivity and elucidating the origin of ductility in terms of the interactions of dislocations with interfaces. Using…
Electron photodetachment spectra provide a wealth of information about the electronic and vibrational level structures of neutral molecules that form stable anions. Experiments carried out for the smallest polyatomic silicon cluster anion (Si3-+hupsilon-->Si3*+e-) show vibrational progressions in six observed electron…
The role of orbital ordering on metal–insulator transition in transition-metal oxides is investigated by the cluster self-consistent field approach in the strong correlation regime. A clear dependence of the insulating gap of single-particle excitation spectra on the orbital order parameter is found. The thermal fluct…
Confluence of NMR for paramagnetic molecules and the complementary density functional theory calculations reveals an anomalous spin-polarization mechanism that is maximized in high-spin d(4) complexes. It is critical to realize this mechanism to correctly rationalize the spin-density distribution around the porphyrin…
Nanoparticles of MnFe 2 O 4 have been synthesized under an induced magnetic field by a hydrothermal process. A strong correlation between the cation distribution and the magnetic properties of MnFe 2 O 4 nanoparticles has been identified. From the results of Mössbauer spectroscopy it has been found that the nanopartic…
Addition of NaCl to the solid-phase fermentation of an Australian isolate of Gymnoascus reessii resulted in enhanced production of chloropolyenylpyrroles, while the addition of NaBr suppressed chloropolyenylpyrrole production in favor of bromo and dechloro analogues. Access to a wider selection of polyenylpyrroles pro…