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 = "23 nov. 2020"