| Autor: |
Ligatchev, V. |
| Předmět: |
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| Zdroj: |
AIP Conference Proceedings; 2024, Vol. 2924 Issue 1, p1-11, 11p |
| Abstrakt: |
A 'discretized' version of the 2-dimensional (2D) 'Generalized Skettrup Model' (GSM) implemented at simulations on temperature-dependent harmonic and anharmonic fractions of the lattice thermal capacity of square graphene nano-flakes as well as of their size-dependent melting temperatures. All mentioned above thermal characteristics of those square graphene nano-flakes are evaluated merely based on features of confined interacting in-plane acoustic phonons with the static plane-wave basis, while contributions from their in-plain 2D optical braches and 'outplane' ('flexural') modes are ignored completely because of their insignificant impact on the fraction of the anharmonic lattice thermal capacity in vicinity of melting point of those nano-flakes(s). Effective interactions among the in-plane acoustic phonons are taken into consideration via 'tailored' temperature-dependent model parameter(s) of the 'discretized' 2D GSM. Obtained simulation results for the size-dependent melting temperature(s) of square graphene nano-flakes with the rib length ranging from ∼5 nm to ∼20 nm are discussed in comparison with their counterparts obtained via 'state-of-art' molecular dynamic simulations, nucleation theory, and atomistic approaches. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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