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Minimum energy path for the nucleation of misfit dislocations in Ge/Si(001) heteroepitaxy
Oleg Trushin, Emile Maras, Alexander Stukowski +4
A possible mechanism for the formation of a 90° misfit dislocation at the Ge/Si(001) interface through homogeneous nucleation is identified from atomic scale calculations where a m…
Removing External Degrees of Freedom from Transition-State Search Methods using Quaternions
Marko Melander, Kari Laasonen, Hannes Jonsson
In finite systems, such as nanoparticles and gas-phase molecules, calculations of minimum energy paths (MEPs) connecting initial and final states of transitions as well as searches…
Polymer escape from a confining potential
Harri Mökkönen, Timo Ikonen, Tapio Ala-Nissila +1
The rate of escape of polymers from a two-dimensionally confining potential well has been evaluated using self-avoiding as well as ideal chain representations of varying length, up…
Transition State Theory Approach to Polymer Escape from a One Dimensional Potential Well
Harri Mökkönen, Timo Ikonen, Tapio Ala-Nissila +1
The rate of escape of an ideal bead-spring polymer in a symmetric double-well potential is calculated using transition state theory (TST) and the results compared with direct dynam…
Method for finding mechanism and activation energy of magnetic transitions, applied to skyrmion and antivortex annihilation
Pavel F. Bessarab, Valery M. Uzdin, Hannes Jónsson
A method for finding minimum energy paths of transitions in magnetic systems is presented and used to determine the mechanism and estimate the activation energy of skyrmion and ant…