Structural and energetic features of AlnTinNin (n=1-16) nanoparticles: molecular-dynamics simulations

2004-01-01
Oymak, H
Erkoç, Şakir
Using an empirical potential energy function parametrized for the AlTiNi ternary system, minimum-energy structures of AlnTinNin (n = 1-16) ternary alloy nanoparticles have been determined by performing molecular dynamics simulations. The structural and energetic features of the nanoparticles obtained have been investigated.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Suggestions

Structural, thermodynamical, and transport properties of undercooled binary Pd-Ni alloys
Kart, S. Ozdemir; Tomak, Mehmet; Uludogan, M.; Cagin, T. (Elsevier BV, 2006-11-05)
The solidification properties of Pd-Ni alloys are studied with constant-pressure, constant-temperature (TPN), and constant-volume, constant-temperature (TVN) molecular dynamics simulations based on quantum Sutton-Chen potential. Whether the system forms the glass structure or it transforms into ordered state is checked at various cooling rates ranging from 10 K/ps to 0.05 K/ps. The effect of concentration and cooling rates on the glass transition temperature is examined. The behavior of heat capacity at con...
Structural properties of boron carbide nanoparticles: Application of a new set of Stillinger-Weber parameters
Dugan, Nazim; Erkoç, Şakir (Elsevier BV, 2011-08-01)
A suitable Stillinger-Weber (SW) potential energy function parameter set is developed for finite boron structures by genetic algorithm and trial error techniques. Boron structure geometries in 7-24 atoms range, calculated by ab initio methods, are taken as the fitting criteria in the parameter set development. This parameter set is used together with another SW parameter set developed for carbon-carbon interactions in order to investigate boron carbide nanoparticles in the form of BxCx where 8 <= x <= 14. I...
Structural and electronic properties of (CnLi)(+) cluster ions
Yazgan, E; Erkoc, A (World Scientific Pub Co Pte Lt, 2005-02-01)
The structural and electronic properties of (CnLi)(+) cluster ions with n = 1-6 and n = 20 have been investigated by performing density functional theory calculations at B3LYP level. The vibrational frequencies of the clusters are also calculated.
Modelling and Monte Carlo simulation of the atomic ordering processes in Ni3Al intermetallics
Mehrabov, Amdulla; Akdeniz, Mahmut Vedat (IOP Publishing, 2007-03-01)
The evolution of atomic ordering processes in Ni3Al has been modelled by a Monte Carlo ( MC) simulation method combined with the electronic theory of alloys in pseudopotential approximation. The magnitudes of atomic ordering energies of atomic pairs in the Ni3Al system have been calculated by means of electronic theory in pseudopotential approximation up to the 4th coordination spheres and subsequently used as input data for MC simulation for more detailed analysis for the first time. The Bragg - Williams l...
Structural and electronic properties of dipropyl sulfide: A theoretical investigation
Calisir, Emine Deniz; Erkoç, Şakir (World Scientific Pub Co Pte Lt, 2006-08-01)
The structural, vibrational, electronic and QSAR properties of the dipropyl sulfide (DPS) molecule in gas phase have been investigated theoretically by performing semi-empirical molecular orbital (AM1 and PM3), ab initio (RHF) and density functional theory calculations. The geometry of the molecule has been optimized, infrared spectrum (vibrational modes and intensities) and the electronic properties of the molecule have been calculated in its ground state. It has been found that DPS molecule kinetically ma...
Citation Formats
H. Oymak and Ş. Erkoç, “Structural and energetic features of AlnTinNin (n=1-16) nanoparticles: molecular-dynamics simulations,” MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, pp. 109–120, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57918.