Molecular-dynamics simulations of silicene nanoribbons under strain

Date

2012-01-01

Author

Ince, Alper
Erkoç, Şakir

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

206
views

0
downloads

Structural properties of silicene nanoribbons (SiNRs) of varying width have been investigated under 5% and 10% uniaxial strain via classical Molecular-Dynamics simulations at 1 and 300?K temperatures by the aid of atomistic many-body potential energy functions (PEFs). It has been found that under strain, SiNRs show such material properties: they are very ductile, with considerable toughness and a very long plastic range before fragmentation.

Subject Keywords

Atomistic potential, Molecular dynamics, Silicene nanoribbons, Strain

URI

https://hdl.handle.net/11511/56371

Journal

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

DOI

https://doi.org/10.1002/pssb.201147267

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Mechanical properties of CdZnTe nanowires under uniaxial stretching and compression: A molecular dynamics simulation study Kurban, Mustafa; Erkoç, Şakir (2016-09-01) Structural and mechanical properties of ternary CdZnTe nanowires have been investigated by performing molecular dynamics simulations using an atomistic potential. The simulation procedures are carried out as uniaxial stretching and compression at 1 K and 300 K. The results demonstrate that the mechanical properties of CdZnTe ternary nanowires show significantly a dependence on size and temperature under uniaxial stretching and compression.
Molecular-dynamics simulation of radiation damage on copper clusters Erkoç, Şakir (2000-07-01) The effect of radiation damage on copper clusters has been investigated by performing molecular-dynamics simulation using empirical potential energy function for interaction between copper atoms. The external radiation is modeled by giving extra kinetic energy in the range of 5- 50 eV to initially chosen atom in the cluster. It has been found that the atom having extra kinetic energy dissociates independently from the amount of given energy in the studied range.
Structural Properties of ZnO Nanotubes Under Uniaxial Strain: Molecular Dynamics Simulations Kilic, Mehmet Emin; Erkoç, Şakir (2013-10-01) Structural properties of zinc oxide nanotubes with zigzag, armchair and chiral geometries have been investigated by performing classical molecular dynamics simulations. An atomistic potential energy function has been used to represent the interactions among the atoms. Strain has been applied to the generated ZnO nanostructures along their length, which has been realized at two different temperatures, 1 K and 300 K. It has been found that ZnO nanostructures following strain application undergo a structural c...
Molecular-dynamics simulation of stepped Si(100) surface Katırcıoğlu, Şenay; Salman, SA; Erkoc, S (2000-07-01) We have investigated the relaxation of single and double layer stepped Si(100) surfaces depending on working cell size and heat treatment by MD simulation based on LJ-AT empirical potential energy function. It is found that smooth relaxation can be satisfied for both types of stepped Si(100) surfaces by continuous MD runs. The dependence of relaxation on the size of working cell is found only for single layer stepped Si(100) surface. The total potential energy calculation by MD shows that double layer Si(10...
Titanium coverage on a single-wall carbon nanotube: Molecular dynamics simulations Oymak, H; Erkoç, Şakir (2003-09-12) The minimum energy structures of titanium covered finite-length C(8,0) singlewall carbon nanotubes (SWNT) have been investigated. We first parameterized an empirical potential energy function (PEF) for the CTi system. The PEF used in the calculations includes two- and three-body atomic interactions. Then, performing molecular dynamics simulations, we obtained the minimum-energy configurations for titanium covered SWNTs. The reported configurations include low and high coverage of Ti on SWNTs. We saw that on...

Citation Formats

A. Ince and Ş. Erkoç, “Molecular-dynamics simulations of silicene nanoribbons under strain,” PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, pp. 74–81, 2012, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56371.