Wyniki wyszukiwania dla: tersoff potential - MOST Wiedzy

Wyszukiwarka

Wyniki wyszukiwania dla: tersoff potential

Wyniki wyszukiwania dla: tersoff potential

  • CENTRAL-FORCE DECOMPOSITION OF THE TERSOFF POTENTIAL

    Publikacja

    Central forces play important role in the analysis of results obtained with particle simulation methods, since they allow evaluating stress fields. In this work we derive expressions for a central-force decompositon of the Tersoff potential, which is often used to describe interatomic interactions in covalently bonded materials. We simplify the obtained expressions and discuss their properties.

    Pełny tekst do pobrania w portalu

  • Application of the neural networks for developing new parametrization of the Tersoff potential for carbon

    Publikacja

    - TASK Quarterly - Rok 2020

    Penta-graphene (PG) is a 2D carbon allotrope composed of a layer of pentagons having sp2- and sp3-bonded carbon atoms. A study carried out in 2018 has shown that the parameterization of the Tersoff potential proposed in 2005 by Ehrhart and Able (T05 potential) performs better than other potentials available for carbon, being able to reproduce structural and mechanical properties of the PG. In this work, we tried to improve the...

    Pełny tekst do pobrania w portalu

  • Interatomic potential suitable for the modeling of penta-graphene: Molecular statics/molecular dynamics studies

    Publikacja

    We test the potentials available for elemental carbon, with the scope to choose the potential suitable for the modeling of penta-graphene, the latest two dimensional carbon allotrope. By using molecular statics and molecular dynamics simulations we show that there is only one potential e namely the Tersoff-type potential proposed by Erhart and Albe in 2005 e which is able to correctly describe all the important features of penta-graphene....

    Pełny tekst do pobrania w portalu

  • Molecular Dynamics simulations of thermal conductivity of penta-graphene

    Publikacja

    The thermal conductivity of penta-graphene (PG), a new two dimensional carbon allotrope and its dependence on temperature, strain, and direction are studied in this paper. The thermal conductivity of PG is investigated using a non-equilibrium molecular dynamics simulation (NEMD) with the Two Region Method by applying the optimized Tersoff interatomic potential. Our study shows that the thermal conductivity of PG (determined for...

    Pełny tekst do pobrania w portalu