Correlations between the energetics of ZnCd nanoparticles and some of their corresponding bulk properties: molecular-dynamics simulations

Date

2005-02-15

Author

Amirouche, Lynda
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

147
views

0
downloads

The structural stability of Zn-50, Cd-50, Zn25Cd25, Zn12Cd38, and Zn38Cd12 nanoparticles has been investigated by performing molecular-dynamics computer simulations using a recently developed empirical many-body potential energy function. The most stable structures were found to be compact and three dimensional for both elemental and mixed clusters. An interesting structural feature of the mixed clusters is that Zn and Cd atoms do not mix, especially at proportions around the corresponding alloy eutectic composition, they come together almost without mixing. (C) 2004 Elsevier B. V. All rights reserved.

Subject Keywords

Inorganic Chemistry, Materials Chemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/57649

Journal

JOURNAL OF CRYSTAL GROWTH

DOI

https://doi.org/10.1016/j.jcrysgro.2004.11.058

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Dependence of energy levels and optical transitions on layer thicknesses in InSe/GaSe superlattices Erkoc, S; Katırcıoğlu, Şenay (Elsevier BV, 1998-12-01) We have investigated the dependence of energy levels and optical transition matrix elements in InSe/GaSe superlattices on well and/or barrier widths. Self-consistent-field calculations have been performed within the effective-mass theory approximation.
Interaction of an alpha-Particle with TATB Türker, Burhan Lemi; Varis, Serhat (Wiley, 2014-07-01) Interaction of an alpha particle with triaminotrinitrobenzene (TATB) which is an insensitive explosive has been investigated by density functional calculations. It has been found that alpha-particles interact with TATB disturbing its planar geometry. As a result, the C-NO2 bond dissociation energies are substantially decreased, whereas detonation velocity and pressure values increased as compared to TATB. The quantum chemical properties of the structures are presented.
Theoretical prediction of bulk glass forming ability (BGFA) of Ti-Cu based multicomponent alloys SUER, Sila; Mehrabov, Amdulla; Akdeniz, Mahmut Vedat (Elsevier BV, 2009-03-01) The bulk glass forming ability (BGFA) of Ti-Cu based multicomponent alloys has been evaluated via theoretical modeling and computer simulation studies based on a combination of electronic theory of alloys in the pseudopotential approximation and the statistical thermodynamical theory of liquid alloys The. magnitude of atomic ordering energies, calculated by means of the electronic theory of alloys in the pseudopotential approximation, was subsequently used for calculation of the key thermodynamic parameters...
Low-field AC susceptibility in Pr1-xHoxMn2Ge2 Kilic, A.; Kervan, N.; Kervan, S.; Gencer, Ayşenur; Ozkan, H. (Elsevier BV, 2007-01-01) We report the structure and magnetic properties of Pr1-xHoxMn2Ge2 (0.0 <= x <= 1.0) germanides by means of X-ray diffraction (XRD), differential scanning calorimetry (DSC) techniques and AC magnetic susceptibility measurements. All compounds crystallize in the ThCr2Si2-type structure with the space group I 4/mmm. Substitution of Ho for Pr leads to a linear decrease in the lattice constants and the unit cell volume. The samples with x = 0 and x = 0.8 have spin reorientation temperature. The results are colle...
Molecular-dynamics simulations of surface and bulk properties of Zn, Cd, and ZnCd systems Amirouche, L; Erkoç, Şakir (Wiley, 2004-02-01) Surface and bulk properties of Zn, Cd, and ZnCd systems have been investigated by performing molecular-dynamics simulations using a recently developed empirical many-body potential energy function for these systems, which comprices two- and three-body atomic interactions. Surface reconstruction and multilayer relaxation on clean surfaces, adatom on surface, substitutional atom on surface and bulk materials, and vacancy on surface and bulk materials have been studied extensively. (C) 2004 WILEY-VCH Verlag Gm...

Citation Formats

L. Amirouche and Ş. Erkoç, “Correlations between the energetics of ZnCd nanoparticles and some of their corresponding bulk properties: molecular-dynamics simulations,” JOURNAL OF CRYSTAL GROWTH, pp. 0–0, 2005, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57649.