The growth of pentacene thin films for applications in thin-film transistors and other organic electronic devices results in a variety of extended structural defects including dislocations, grain boundaries, and stacking faults. We have used scanning tunneling microscopy STM to probe the molecular-scale structure of grain boundaries and stacking faults in a pentacene thin film on a Si 001 surfa...

Novel ternary equiatomic BCN compound structurally based on the ‘glitter’ C6 with both tetrahedral (sp3) and trigonal (sp2) carbons has been predicted using crystal chemistry rationale supported by first principles calculations of energies energy dependent quantities within density functional theory (DFT). Crystal structure belongs to tetragonal space group P42mc is built stacking corner sharin...

Twinning induced plasticity (TWIP) steels with high manganese percentage (17-35%), are mostly used in automotive bodies. Their microstructure at room temperature is austenitic, and due to the low stacking fault energy, major deformation mechanism in them is twinning inside austenite grains which leads to enhanced mechanical strength in the steel. Due to the important effect of heat treatment pr...

Ideal pyroxenes are hypothetical structures based on ideal closest-packed arrangements of O anions. They are modeled after observed pyroxene structures and have the general formula M2M1T2O6, where M2 and M1 represent octahedrally coordinated cations, and T represents tetrahedrally coordinated cations. An algorithm has been created to construct all possible ideal pyroxenes based on closest-packe...

Making an initial tetrahedral grid for complex geometry can be a tedious and time consuming task. This paper describes a novel procedure for generation of starting tetrahedral cells using hexahedral block topology. Hexahedral blocks are arranged around an aerodynamic body to form a flow domain. Each of the hexahedral blocks is then decomposed into six tetrahedral elements to obtain an initial t...