Carbon segregation is known to have an extreme influence on the cohesive energies and mechanical properties of grain boundaries (GBs) in steel. In this paper, stability a series ?-Fe?110? symmetrical tilt (STGBs) with C was systematically investigated based first-principles calculations. We used newly-developed Tersoff/ZBL potential Fe–C interaction constructed from forces disolution various de...

Extended annealing in UHV causes the surface region of SrTiO3(001) to become enriched with TiO2, resulting in the formation of epitaxial islands of anatase TiO2(001). The islands are studied using UHV scanning electron microscopy (SEM), which reveals the changes in morphology during growth induced by misfit strain. Starting from a square island, two types of shape transition are observed. In th...

: We present phonon thermal conductance calculations for silicon nanowires (SiNWs) with diameters ranging from 1 to 5 nm with and without vacancy defects by the non-equilibrium Green's function technique using the interatomic Tersoff-Brenner potentials. For the comparison, we also present phonon thermal conductance calculations for diamond nanowires. For two types of vacancy defects in the SiNW...

This article presents investigations of self-positioning microstructures and nanostructures by analytical techniques, finite element analysis and atomic-scale modeling. Closed-form solutions for curvature radius of self-positioning hinge structures are obtained for plane strain and generalized plane strain deformation. The finite element method is used for predicting hinge curvature radius for ...

In this paper, molecular dynamics simulations were performed to study interactions between atomic H and SiC, silicon carbon surfaces were continuously bombarded by atomic H with different energies. The Tersoff-Brenner potentials were implemented. The simulation results show that with increasing incident energy, the retention rate of H atoms on the surface increases linerly. A large number of H ...

The accuracy of the analytic bond-order potentials ~BOP’s! that were derived in the previous paper within the tight-binding ~TB! formalism is studied for the case of diamond, graphite, and the hydrocarbon molecules. The simplified four-level variant, BOP4S, is found to reproduce the TB bond orders of the C-H and C-C s bonds to better than 6% due partly to the inclusion of the shape parameter (b...

Using a variety of computational approaches, we demonstrate that the energy landscape of low-density silicon (e.g. silicon clathrates) is considerably more complicated than suggested by previous studies and identify several new prospective low-energy silicon allotropes. Many of our new prospective silicon allotropes contain 4-membered rings, previously thought to be incompatible with low-energy...