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Student
Title
Supervisor
Faculty
Educational Programme
Final Grade
Year of Graduation
Kobil Haknazarov
Calculation of Point Defects Migration Barriers in SNAP Model
9
2017
This work is dedicated to the study of the point defects properties

in atomistic models of bcc Ta. Interatomic potentials EAM and SNAP were

used in molecular dynamic simulation. The computations of mechanic

and thermodynamic properties were performed. The comparison of these values with

experimental values shows that both models reproduce the experimental values

with a good accuracy. The vacancy migration energy barrier was calculated by

NEB and Metadynamics methods. The obtained results was compared with known experimental values.

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