ÐA general thermodynamic model for calculating the energy of stacking faults is presented and applied to f.c.c. Fe±Cr±Ni alloys. A distinction is made between ideal stacking faults and real stacking faults which are associated with an ideal stacking-fault energy (SFE) and an e€ective SFE, respectively. The ideal SFE is characterized by a chemical energy volume term and an interphase surface ene...

The basic building units of brownmillerite-type A2B2O5 structures are perovskite-like layers of corner-sharing BO6 octahedra and zweier single chains of BO4 tetrahedra. A three-dimensional framework is formed by alternate stacking of octahedral layers and sheets of tetrahedral chains. The compound Ca2Fe2O5 is known to have Pnma symmetry at ambient conditions. The space group Imma was reported t...

We investigate the competition between glass formation and crystallization of open tetrahedral structures for particles with tetrahedral patchy interactions. We analyze the outcome of such competition as a function of the potential parameters. Specifically, we focus on the separate roles played by the interaction range and the angular width of the patches, and show that open crystal structures ...

We investigate two mechanisms of crystallographic slip in graphene, corresponding to glide and shuffle generalized stacking faults (GSF), and compute their -curves using Sandia National Laboratories Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). We find evidence of metastable partial dislocations for the glide GSF only. The computed values of the stable and unstable stackin...

Through high-resolution electron microscopy, stacking faults (SFs) due to Frank partial dislocations were found in an aluminum alloy following deformation with low strain and strain rate, while also remaining stable during artificial aging. Extrinsic stacking faults were found surrounded by dislocation areas and precipitates. An intrinsic stacking fault was found between two Guinier-Preston II ...

-The introduction of artificial +b/3 stacking faults into well-crystallized kaolinite by intercalating and removing hydrazine had no observable effect on the solid-state 29Si nuclear magnetic resonance spectrum of kaolinite. Also, the introduction of such stacking faults did not alter the hydroxyl-stretching region of the infrared spectrum, implying no change in the hydrogen bonding between the...

We compute the structural energies, elastic constants, and stacking fault energies, and investigate the phase stability of monoborides with different compositions (X1 1−xX 2 x)B (X = Ti/Fe/Mo/Nb/V) using density functional theory in order to search for Ti monoborides with improved mechanical properties. Our computed Young’s modulus and Pugh’s modulus ratio, which correlate with stiffness and to...

To understand the effects of alloying elements on the creep rate of Ni-base superalloys, factors entering into a secondary creep rate are calculated via first-principles calculations based on density functional theory for 26 Ni31X systems where X = Al, Co, Cr, Cu, Fe, Hf, Ir, Mn, Mo, Nb, Os, Pd, Pt, Re, Rh, Ru, Sc, Si, Ta, Tc, Ti, V, W, Y, Zr, and Zn. They are volume, elastic properties, stacki...