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- W2891123570 abstract "Phonon theory is an important tool when analyzing solid state systems which is ofhigh importance in modern technology. Central to the theory is the so called forceconstants (FCs) which determines the thermal behaviour. The super cell method isone way to extract the FCs from the force field of a displaced specimen but theyare computationally expensive by requiring a lot of carefully prepared input data.By constructing an interatomic potential which uses the harmonic and higher orderFCss as parameters the FCs can be extracted by a simple fitting procedure. Somesmall number of quasi random input configurations and the resulting force fieldscan contain enough information to extract all FCs with comparably low amountof computation. The underlying symmetries of the lattice must be used to reducethe number of free parameters in the model. This thesis demonstrates the implementationand application of the Force Constant Model. The model performs welland anharmonic FCs can be extracted. Given the FCs the model can be used asa potential and molecular dynamics can be performed yielding a direct method forcomputing thermal properties. Possible applications include analysis of thermalstabilization and phonon life time determination." @default.
- W2891123570 created "2018-09-27" @default.
- W2891123570 creator A5062888511 @default.
- W2891123570 date "2018-01-01" @default.
- W2891123570 modified "2023-09-24" @default.
- W2891123570 title "An efficient approach for extracting anharmonic force constants from atomistic simulations" @default.
- W2891123570 hasPublicationYear "2018" @default.
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