Mechanical properties of CdZnTe nanowires under uniaxial stretching and compression: A molecular dynamics simulation study

Date

2016-09-01

Author

Kurban, Mustafa
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

178
views

0
downloads

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.

Subject Keywords

CdZnTe nanowires, Bond order potential, Molecular dynamics, Strain

URI

https://hdl.handle.net/11511/57015

Journal

COMPUTATIONAL MATERIALS SCIENCE

DOI

https://doi.org/10.1016/j.commatsci.2016.05.041

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Structural and thermal properties of Cd-Zn-Te ternary nanoparticles: Molecular-dynamics simulations Kurban, Mustafa; Malcıoğlu, Osman Barış; ERKOÇ, ŞAKİR (2016-01-13) A molecular dynamics simulations using a recently developed CdZnTe bond order potential is carried out to study structural and thermodynamical properties of the CdZnTe spherical-like ternary nanoparticles with 167-357 atoms in the temperature range 100 K-600 K. The heat capacity calculation is performed as depending the size and the stoichiometry at various temperatures using a non-equilibrated molecular dynamics simulation strategy. Furthermore, the segregation phenomena of Cd, Zn, and Te atoms in the Cd-Z...
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...
Structural Properties of Pristine and Defected ZnO Nanosheets Under Biaxial Strain: Molecular Dynamics Simulations Kilic, Mehmet Emin; Erkoç, Şakir (2016-02-01) Structural properties of defected zinc oxide nanosheets have been investigated by performing classical molecular dynamics simulations. An atomistic potential energy function has been used to represent the interactions among the atoms. Different types of defects (vacancy, exchange, Stone Wales like, line defect and ring-like) at the central region have been considered for the nanosheets. Strain has been applied to the generated ZnO nanostructures along both x- and y-axes, which has been realized at two diffe...
Segregation formation, thermal and electronic properties of ternary cubic CdZnTe clusters: MD simulations and DFT calculations KURBAN, MUSTAFA; Erkoç, Şakir (Elsevier BV, 2017-04-01) Surface and core formation, thermal and electronic properties of ternary cubic CdZnTe clusters are investigated by using classical molecular dynamics (MD) simulations and density functional theory (DFT.) calculations. In this work, MD simulations of the CdZnTe clusters are performed by means of LAMMPS by using bond order potential (BOP). MD simulations are carried out at different temperatures to study the segregation phenomena of Cd, Zn and Te atoms, and deviation of clusters and heat capacity. After that,...
Structural Properties of beta-Fe2O3 Nanorods Under Strain: Molecular Dynamics Simulations Alaei, Sholeh; Erkoç, Şakir (2014-01-01) Structural properties of beta-Fe2O3 nanorods under uniaxial strain have been investigated by performing molecular dynamics simulations at different temperatures. Two different atomistic potential energy functions (PEFs) were used to make a comparative study. It followed from our results that the PEF used to model a given material was rather significant; different PEFs would give rise to different characteristics for the same material.

Citation Formats

M. Kurban and Ş. Erkoç, “Mechanical properties of CdZnTe nanowires under uniaxial stretching and compression: A molecular dynamics simulation study,” COMPUTATIONAL MATERIALS SCIENCE, pp. 295–300, 2016, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57015.