Theoretical investigations of a highly mismatched interface: the case of SiC/Si(001)

Using first principles, classical potentials, and elasticity theory, we investigated the structure of a semiconductor/semiconductor interface with a high lattice mismatch, SiC/Si(001). Among several tested possible configurations, a heterostructure with (i) a misfit dislocation network pinned at the interface and (ii) reconstructed dislocation cores with a carbon substoichiometry is found to be the most stable one. The importance of the slab approximation in first-principles calculations is discussed and estimated by combining classical potential techniques and elasticity theory. For the most stable configuration, an estimate of the interface energy is given. Finally, the electronic structure is investigated and discussed in relation with the dislocation array structure. Interface states, localized in the heterostructure gap and located on dislocation cores, are identified

Comparison between classical potentials and ab initio for silicon under large shear

The homogeneous shear of the {111} planes along the <110> direction of bulk silicon has been investigated using ab initio techniques, to better understand the strain properties of both shuffle and glide set planes. Similar calculations have been done with three empirical potentials, Stillinger-Weber, Tersoff and EDIP, in order to find the one giving the best results under large shear strains. The generalized stacking fault energies have also been calculated with these potentials to complement this study. It turns out that the Stillinger-Weber potential better reproduces the ab initio results, for the smoothness and the amplitude of the energy variation as well as the localization of shear in the shuffle set

Dislocation formation from a surface step in semiconductors: an ab initio study

The role of a simple surface defect, such as a step, for relaxing the stress applied to a semiconductor, has been investigated by means of large scale first principles calculations. Our results indicate that the step is the privileged site for initiating plasticity, with the formation and glide of 60$^\circ$ dislocations for both tensile and compressive deformations. We have also examined the effect of surface and step termination on the plastic mechanisms

A fully molecular dynamics-based method for modeling nanoporous gold

International audienceModels that can be used to describe nanoporous gold are often generated either by phase-field or Monte-Carlo methods. It is not ascertained that these models are closely matching experimental systems, and there is a need for other variants. Here is proposed an original approach to generate alternative models, which is solely based on molecular dynamics simulations. Structures obtained with this method are structurally characterized by determining the ligaments diameter distributions, the scaled genus densities and the interfacial shape distributions. Selected mechanical characterizations are also done by deforming the structures in tension and in compression. Structural and mechanical properties are in good agreement with experimental and theoretical published results

Optimal atomic structure of amorphous silicon obtained from density functional theory calculations

Atomic structure of amorphous silicon consistent with several reported experimental measurements has been obtained from annealing simulations using electron density functional theory calculations and a systematic removal of weakly bound atoms. The excess energy and density with respect to the crystal are well reproduced in addition to radial distribution function, angular distribution functions, and vibrational density of states. No atom in the optimal configuration is locally in a crystalline environment as deduced by ring analysis and common neighbor analysis, but coordination defects are present at a level of 1%–2%. The simulated samples provide structural models of this archetypal disordered covalent material without preconceived notion of the atomic ordering or fitting to experimental data.We thank G Barkema for fruitful discussions and for providing us with the CRN sample. The Poitou-Charentes Region is gratefully acknowledged for supporting a three month stay of A Pedersen in France. Financial support was also provided by the Icelandic Research Fund. The computations were carried out using the Nordic High Performance Computing (NHPC) facility in Iceland.Peer Reviewe

Atomic and electronic structures of a vacancy in amorphous silicon

Locally, the atomic structure in well annealed amorphous silicon appears similar to that of crystalline silicon. We address here the question whether a point defect, specifically a vacancy, in amorphous silicon also resembles that in the crystal. From density functional theory calculations of a large number of nearly defect free configurations, relaxed after an atom has been removed, we conclude that there is little similarity. The analysis is based on formation energy, relaxation energy, bond lengths, bond angles, Vorono\"i volume, coordination, atomic charge and electronic gap states. All these quantities span a large and continuous range in amorphous silicon and while the removal of an atom leads to the formation of one to two bond defects and to a lowering of the local atomic density, the relaxation of the bonding network is highly effective, and the signature of the vacancy generally unlike that of a vacancy in the crystal.Comment: 9 pages, 8 figure

Mechanical response of face-centered cubic metallic nanospheres under uniaxial compression

The mechanical response of metallic nanoparticles has recently attracted a lot of interest due to their specific properties compared to their bulk counterpart, which allow for novel applications in various fields, e.g., composite materials, nanomanufacturing/nano-electromechanical systems. We have employed Molecular Dynamic simulations to study the mechanical behavior of face-centered cubic metallic nanoparticles. Uniaxial compression of monocrystalline nanosphere is investigated using the EAM potentials developed by Mishin et al. [1] [2]. The resulting behaviors vary with nanoparticle size, crystallographic orientation, and temperature. This work shows that the elastic modulus of metallic nanoparticles is higher than that of the bulk material. Three fcc metals have been tested, allowing to study the effect of different stacking fault energy. The plastic deformation mechanisms were analyzed, with partial dislocations nucleation at the top and bottom contact edges of the nanosphere, followed by dislocations propagation towards the center of the nanoparticle