@Article{TrushinMaStGrYiJóAl:2016:MiEnPa,
author = "Trushin, O. and Maras, E. and Stukowski, A. and Granato, Enzo and
Ying, S. C. and J{\'o}nsson, H. and Ala-Nissilla, T.",
affiliation = "{Academy of Sciences of Russia} and {Aalto University School of
Science} and {Technische Universit{\"a}t Darmstadt} and
{Instituto Nacional de Pesquisas Espaciais (INPE)} and {Brown
University} and {Aalto University School of Science} and {Aalto
University School of Science}",
title = "Minimum energy path for the nucleation of misfit dislocations in
Ge/Si(001) heteroepitaxy",
journal = "Modelling and Simulation in Materials Science and Engineering",
year = "2016",
volume = "24",
number = "3",
pages = "035007",
month = "Mar.",
keywords = "Dislocation, nucleation, nudged elastic band method, Ge, Si.",
abstract = "A possible mechanism for the formation of a 90 degrees misfit
dislocation at the Ge/Si(0 0 1) interface through homogeneous
nucleation is identified from atomic scale calculations where a
minimum energy path connecting the coherent epitaxial state and a
final state with a 90 degrees misfit dislocation is found using
the nudged elastic band method. The initial path is generated
using a repulsive bias activation procedure in a model system
including 75 000 atoms. The energy along the path exhibits two
maxima in the energy. The first maximum occurs as a 60 degrees
dislocation nucleates. The intermediate minimum corresponds to an
extended 60 degrees dislocation. The subsequent energy maximum
occurs as a second 60 degrees dislocation nucleates in a
complementary, mirror glide plane, simultaneously starting from
the surface and from the first 60 degrees dislocation. The
activation energy of the nucleation of the second dislocation is
30% lower than that of the first one showing that the formation of
the second 60 degrees dislocation is aided by the presence of the
first one. The simulations represent a step towards unraveling the
formation mechanism of 90 degrees dislocations, an important issue
in the design of growth procedures for strain released Ge
overlayers on Si(1 0 0) surfaces, and more generally illustrate an
approach that can be used to gain insight into the mechanism of
complex nucleation paths of extended defects in solids.",
doi = "10.1088/0965-0393/24/3/035007",
url = "http://dx.doi.org/10.1088/0965-0393/24/3/035007",
issn = "0965-0393 and 1361-651X",
language = "en",
targetfile = "Trushin_minimum.pdf",
urlaccessdate = "27 abr. 2024"
}