Energetics and atomic mechanisms of dislocation nucleation in strained epitaxial layers

@article{Trushin2003EnergeticsAA,
  title={Energetics and atomic mechanisms of dislocation nucleation in strained epitaxial layers},
  author={Oleg Trushin and Enzo Granato and S. -C. Ying and Petri Salo and Tapio Ala‐Nissila},
  journal={Physical Review B},
  year={2003},
  volume={68},
  pages={1-8}
}
We numerically study the energetics and atomic mechanisms of misfit dislocation nucleation and stress relaxation in a two-dimensional atomistic model of strained epitaxial layers on a substrate with lattice misfit. Relaxation processes from coherent to incoherent states for different transition paths are studied using interatomic potentials of Lennard-Jones type and a systematic saddle-point and transition-path search method. The method is based on a combination of a repulsive potential… Expand

Figures from this paper

Modeling and Simulation of Strained Heteroepitaxial Growth
We introduce an off-lattice model with continuous particle distances and pair-potential interactions which allows for the efficient simulation of strained heteroepitaxial growth by means of kineticExpand
Atomistic studies of strain relaxation in heteroepitaxial systems.
TLDR
A review of recent theoretical studies of different atomistic mechanisms of strain relaxation in heteroepitaxial systems in two and three dimensions using different semi-empirical interatomic potentials of Lennard-Jones and many-body embedded atom model type is presented. Expand
Two approaches to dislocation nucleation in the supported heteroepitaxial equilibrium islanding phenomenon
We study the dislocation formation in 2D nanoscopic islands with two methods the Molecular Static method and the Phase Field Crystal method. It is found that both methods indicate the sameExpand
Equilibrium shape and size of supported heteroepitaxial nanoislands
AbstractWe study the equilibrium shape, shape transitions and optimal size of strained heteroepitaxial nanoislands with a two-dimensional atomistic model using simply adjustable interatomic pairExpand
Elastic-stress relaxation in heteroepitaxial structures investigated by computer simulation
Atomic mechanisms of elastic-stress relaxation in heteroepitaxial structures are investigated by computer simulation. A 2D model of a heteroepitaxial structure with an empirical interatomic potentialExpand
Versatile Electronic and Magnetic Properties of SnSe2 Nanostructures Induced by the Strain
First-principles calculations were employed to explore the electronic and magnetic properties of a two-dimensional (2D) SnSe2 monolayer sheet and its derived one-dimensional (1D) nanoribbons andExpand
Phonon dispersion anomalies and superconductivity in metal substituted MgB2
Abstract We have calculated the extent of the E 2g phonon anomaly for Mg 1−x M x B 2 where M = Sc, Ti, Cd and Ba for 0  ab initio DFT models with the LDA and GGA functionals. Using superlatticeExpand
Lanthanide-based heteroepitaxial core-shell nanostructures: compressive versus tensile strain asymmetry.
TLDR
The critical role of the sign of the lattice mismatch of the shell relative to the core (compressed/tensile) in generating lanthanide-based core-shell structures is demonstrated, a parameter conventionally not considered in heteroepitaxial design. Expand
Pressure-induced structural phase transitions in a two-dimensional system
We have performed molecular-dynamics simulation to analyze structural phase transitions in a twodimensional system using a model which has been proposed to study pressure-induced martensiticExpand
Is the molecular statics method suitable for the study of nanomaterials? A study case of nanowires
Both molecular statics and molecular dynamics methods were employed to study the mechanical properties of copper nanowires. The size effect on both elastic and plastic properties of squareExpand
...
1
2
3
4
5
...

References

SHOWING 1-10 OF 44 REFERENCES
Minimum energy paths for dislocation nucleation in strained epitaxial layers
We study numerically the minimum energy path and energy barriers for dislocation nucleation in a two-dimensional atomistic model of strained epitaxial layers on a substrate with lattice misfit.Expand
Mechanisms of dislocation nucleation in strained epitaxial layers
Using molecular static simulations we have studied possible mechanisms of stress relaxation with misfit dislocation nucleation in strained heteroepitaxial layers. Two-dimensional models of atomicExpand
Atomistic study of dislocation nucleation in Ge/(001)Si heterostructuses
Abstract Nucleation of misfit dislocations in Ge/(001)Si heterostructures is investigated theoretically by an atomistic model based on the Stillinger-Weber potential (Stillinger and Weber 1985, Phys.Expand
Stress relaxation and misfit dislocation nucleation in the growth of misfitting films: A molecular dynamics simulation study
The low-temperature growth and relaxation of misfitting films are analyzed on the basis of two-dimensional molecular dynamics simulations using Lennard–Jones potentials. The temporal evolution of theExpand
Dislocation nucleation from surface steps: Atomistic simulation in aluminium
Abstract The possible role of surface steps in the nucleation of dislocations from a free surface has been studied by means of a static atomistic simulation using a many-body potential for aluminium.Expand
Kinetic Monte Carlo simulations of dislocations in heteroepitaxial growth
We determine the critical layer thickness for the appearance of misfit dislocations as a function of the misfit e between the lattice constants of the substrate and the adsorbate from Kinetic MonteExpand
Simulation of misfit dislocation loops at the Ag/Cu(111) interface
Molecular dynamics simulations combined with the nudged elastic band method for finding transition states and corresponding activation energies are used to study mechanisms of nucleation, growth, andExpand
Atomistic Monte Carlo calculation of critical layer thickness for coherently strained siliconlike structures
Monte Carlo based techniques were used to study the stability of thin, coherently strained layers of mismatched siliconlike semiconductor material. The atomic interaction used for this study is theExpand
Defects in epitaxial multilayers: I. Misfit dislocations*
Multilayers composed of many thin films of GaAs and GaAs 0·5 P 0·5 were grown epitaxially on GaAs surfaces inclined at a few degrees to (001). Examination of the multilayers by transmission andExpand
Strain relaxation kinetics in Si(1-x)Ge(x)/Si heterostructures
A semiempirical kinetic model is presented which maps out the thermal budget for processing of strained layer devices through epitaxial growth and postgrowth anneals. Misfit strain relaxation inExpand
...
1
2
3
4
5
...