A study of the Cu clusters using gray-coded genetic algorithms and differential evolution

Chakraborti, N
Mishra, P
Erkoç, Şakir
Energy minimization studies were carried out for a number of Cu clusters using binary and Gray-coded genetic algorithms along with real coded differential evolution, and their optimized ground state geometries are presented. The potential energy function is constructed using a two-body interaction methodology, involving both attractive and repulsive pair-potential terms. The results obtained through the evolutionary algorithms are compared against those obtained earlier using a Monte Carlo technique.


Evolutionary and genetic algorithms applied to Li+-C system: Calculations using differential evolution and particle swarm algorithm
Chakraborti, N.; Jayakanth, R.; Das, S.; Calisir, E. A.; Erkoç, Şakir (Springer Science and Business Media LLC, 2007-04-01)
A set of empirical potentials based upon two and three body interactions were constructed for the Li+-C system and structural optimizations for various assemblages containing Li+ ions and graphene sheets were conducted using some emerging evolutionary and genetic algorithms, differential evolution, and particle swarm optimization in particular. Some limited molecular dynamics calculations were also performed. The results are discussed and analyzed with reference to the lithium ion batteries, where the graph...
Modeling of the atomic ordering processes in Fe3Al intermetallics by the Monte Carlo simulation method combined with electronic theory of alloys
Mehrabov, Amdulla; Akdeniz, Mahmut Vedat (Springer Science and Business Media LLC, 2003-12-01)
The evolution of atomic ordering processes in Fe3Al has been modeled by the Monte Carlo (MC) simulation method combined with the electronic theory of alloys in pseudopotential approximation. The magnitude of atomic ordering energies of atomic pairs in the Fe3Al system has been calculated by means of electronic theory in pseudopotential approximation up to sixth coordination spheres and subsequently used as input data for MC simulation for more detailed analysis for the first time. The Bragg–Williams long-ra...
A theoretical study on certain iron-sulfur and iron-selenium clusters
Turker, L; Erkoç, Şakir (Elsevier BV, 2003-04-04)
[Fe4S4], [Fe4S3Se] and [Fe4Se4] type iron-sulfur and iron-sulfur-selenium and iron-selenium clusters, all having four cysteinyl moieties as ligands have been considered for ab initio quantum chemical analysis at the level of 6-31G (RHF). All the structures are found to be stable and the stability of Se containing structures increases as the number of Se atoms increases. The inter frontier molecular orbital energy gaps and the HOMO energies follow the same order.
Mehrabov, Amdulla; Ozturk, T (Elsevier BV, 1994-03-01)
A study is carried out into energetical and structural characteristics of atomic ordering processes in Fe3Al. The statistico-thermodynamical theory of ordering by a quasichemical method is combined with the electronic theory of alloys in pseudopotential approximation in order to predict impurity effects on DO3 double-line arrow pointing left and right B2 phase transition temperature and the characteristics of atomic short-range order in Fe3Al-type intermetallics. Impurity elements in Fe3(Al, Me) Me-Cr, Si, ...
A variational multiscale constitutive model for nanocrystalline materials
Gürses, Ercan (Elsevier BV, 2011-03-01)
This paper presents a variational multi-scale constitutive model in the finite deformation regime capable of capturing the mechanical behavior of nanocrystalline (nc) fcc metals. The nc-material is modeled as a two-phase material consisting of a grain interior phase and a grain boundary effected zone (GBAZ). A rate-independent isotropic porous plasticity model is employed to describe the GBAZ, whereas a crystal-plasticity model which accounts for the transition from partial dislocation to full dislocation m...
Citation Formats
N. Chakraborti, P. Mishra, and Ş. Erkoç, “A study of the Cu clusters using gray-coded genetic algorithms and differential evolution,” JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, pp. 16–21, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57246.