Effects of Nanoparticle Geometry and Temperature on the Structural Evolution in FeCo Nanoalloys

• Authors: M. Yalçin , A. Mekhrabov , M. Akdeniz
• Languages of publication: EN

Abstracts

EN

Effects of nanoparticle size (2.0-6.0 nm) and shape (spherical and cubic) on structural characteristic of atomic ordering processes and order-disorder transformation in B2-type ordered equiatomic-FeCo nanoalloys have been studied by combining electronic theory of alloys in the pseudopotential approximation with Ising-type Hamiltonian site exchange Monte Carlo simulation method. Structural evolutions in amorphous nanoparticles (2-6 nm) of Fe_{50}Co_{50} alloy have been utilized via molecular dynamic simulations from room temperatures to 1700 K temperatures. It has been shown that disordering starts at surface and propagates into volume of nanoparticles with increasing temperature. FeCo nanoparticles with critical dimensions more than 5 nm have order-disorder transformation behavior almost similar with bulk B2-FeCo alloys irrespective of their shape. Molecular dynamic analyses indicate that short- and medium-range ordered atomic structures exist in quenched Fe_{50}Co_{50} nanoparticles at room temperature. Deformed bcc structures and deformed icosahedron structures are most probable atomic configurations for 2, 4, 6 nm particles of Fe_{50}Co_{50} nanoalloy.

Keywords

EN

61.43.Bn; 61.46.Df; 61.46.-w

Discipline

• 61.43.Bn: Structural modeling: serial-addition models, computer simulation
• 61.46.-w: Structure of nanoscale materials(for thermal properties of nanocrystals and nanotubes, see 65.80.-g; for mechanical properties of nanoscale systems, see 62.25.-g; for electronic transport in nanoscale materials, see 73.63.-b; see also 62.23.-c Structural classes of nanoscale systems; 64.70.Nd Structural transitions in nanoscale materials; for magnetic properties of nanostructures, see 75.75.-c)
• 61.46.Df: Structure of nanocrystals and nanoparticles ("colloidal" quantum dots but not gate-isolated embedded quantum dots)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2014
• Volume: 125
• Issue: 2
• Pages: 600-602

Dates

published

2014-02

Contributors

author

M. Yalçin

• Novel Alloy Design and Development Laboratory (NOVALAB), Department of Metallurgical and Material Engineering, Middle East Technical University (METU), 06800-Ankara, Turkey

author

A. Mekhrabov

• Novel Alloy Design and Development Laboratory (NOVALAB), Department of Metallurgical and Material Engineering, Middle East Technical University (METU), 06800-Ankara, Turkey

author

M. Akdeniz

• Novel Alloy Design and Development Laboratory (NOVALAB), Department of Metallurgical and Material Engineering, Middle East Technical University (METU), 06800-Ankara, Turkey

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Identifiers

DOI

10.12693/APhysPolA.125.600