Vibrational contribution to the thermodynamics of nanosized precipitates: vacancy-copper clusters in bcc-Fe

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Vibrational contribution to the thermodynamics of nanosized precipitates: vacancy-copper clusters in bcc-Fe. / Talati, Mina; Posselt, Matthias; Bonny, Giovanni; Al-Motasem, Ahmed; Bergner, Frank; Castin, Nicolas (Peer reviewer).

In: Journal of Physics: Condensed Matter, Vol. 24, No. 22, 04.05.2012, p. 225402-225402.

Research output: Contribution to journalArticlepeer-review

Harvard

Talati, M, Posselt, M, Bonny, G, Al-Motasem, A, Bergner, F & Castin, N 2012, 'Vibrational contribution to the thermodynamics of nanosized precipitates: vacancy-copper clusters in bcc-Fe', Journal of Physics: Condensed Matter, vol. 24, no. 22, pp. 225402-225402. https://doi.org/10.1088/0953-8984/24/22/225402

APA

Talati, M., Posselt, M., Bonny, G., Al-Motasem, A., Bergner, F., & Castin, N. (2012). Vibrational contribution to the thermodynamics of nanosized precipitates: vacancy-copper clusters in bcc-Fe. Journal of Physics: Condensed Matter, 24(22), 225402-225402. https://doi.org/10.1088/0953-8984/24/22/225402

Vancouver

Talati M, Posselt M, Bonny G, Al-Motasem A, Bergner F, Castin N. Vibrational contribution to the thermodynamics of nanosized precipitates: vacancy-copper clusters in bcc-Fe. Journal of Physics: Condensed Matter. 2012 May 4;24(22):225402-225402. https://doi.org/10.1088/0953-8984/24/22/225402

Author

Talati, Mina ; Posselt, Matthias ; Bonny, Giovanni ; Al-Motasem, Ahmed ; Bergner, Frank ; Castin, Nicolas. / Vibrational contribution to the thermodynamics of nanosized precipitates: vacancy-copper clusters in bcc-Fe. In: Journal of Physics: Condensed Matter. 2012 ; Vol. 24, No. 22. pp. 225402-225402.

Bibtex - Download

@article{cd66e83ab3b24d309a47afc1d43f4f85,
title = "Vibrational contribution to the thermodynamics of nanosized precipitates: vacancy-copper clusters in bcc-Fe",
abstract = "The effects of lattice vibration on the thermodynamics of nanosized coherent clusters in bcc-Fe consisting of vacancies and/or copper are investigated within the harmonic approximation. A combination of on-lattice simulated annealing based on Metropolis Monte Carlo simulations and off-lattice relaxation by molecular dynamics is applied to obtain the most stable cluster configurations at T D 0 K. The most recent interatomic potential built within the framework of the embedded-atom method for the Fe–Cu system is used. The total free energy of pure bcc-Fe and fcc-Cu as well as the total formation free energy and the total binding free energy of the vacancy–copper clusters are determined for finite temperatures. Our results are compared with the available data from previous investigations performed using many-body interatomic potentials and first-principles methods. For further applications in rate theory and object kinetic Monte Carlo simulations, the vibrational effects evaluated in the present study are included in the previously developed analytical fitting formulae.",
keywords = "vacancy-copper clusters, thermodynamics, vibrational free energy",
author = "Mina Talati and Matthias Posselt and Giovanni Bonny and Ahmed Al-Motasem and Frank Bergner and Nicolas Castin",
note = "Score = 10",
year = "2012",
month = may,
day = "4",
doi = "10.1088/0953-8984/24/22/225402",
language = "English",
volume = "24",
pages = "225402--225402",
journal = "Journal of Physics: Condensed Matter",
issn = "0953-8984",
publisher = "IOP - IOP Publishing",
number = "22",

}

RIS - Download

TY - JOUR

T1 - Vibrational contribution to the thermodynamics of nanosized precipitates: vacancy-copper clusters in bcc-Fe

AU - Talati, Mina

AU - Posselt, Matthias

AU - Bonny, Giovanni

AU - Al-Motasem, Ahmed

AU - Bergner, Frank

A2 - Castin, Nicolas

N1 - Score = 10

PY - 2012/5/4

Y1 - 2012/5/4

N2 - The effects of lattice vibration on the thermodynamics of nanosized coherent clusters in bcc-Fe consisting of vacancies and/or copper are investigated within the harmonic approximation. A combination of on-lattice simulated annealing based on Metropolis Monte Carlo simulations and off-lattice relaxation by molecular dynamics is applied to obtain the most stable cluster configurations at T D 0 K. The most recent interatomic potential built within the framework of the embedded-atom method for the Fe–Cu system is used. The total free energy of pure bcc-Fe and fcc-Cu as well as the total formation free energy and the total binding free energy of the vacancy–copper clusters are determined for finite temperatures. Our results are compared with the available data from previous investigations performed using many-body interatomic potentials and first-principles methods. For further applications in rate theory and object kinetic Monte Carlo simulations, the vibrational effects evaluated in the present study are included in the previously developed analytical fitting formulae.

AB - The effects of lattice vibration on the thermodynamics of nanosized coherent clusters in bcc-Fe consisting of vacancies and/or copper are investigated within the harmonic approximation. A combination of on-lattice simulated annealing based on Metropolis Monte Carlo simulations and off-lattice relaxation by molecular dynamics is applied to obtain the most stable cluster configurations at T D 0 K. The most recent interatomic potential built within the framework of the embedded-atom method for the Fe–Cu system is used. The total free energy of pure bcc-Fe and fcc-Cu as well as the total formation free energy and the total binding free energy of the vacancy–copper clusters are determined for finite temperatures. Our results are compared with the available data from previous investigations performed using many-body interatomic potentials and first-principles methods. For further applications in rate theory and object kinetic Monte Carlo simulations, the vibrational effects evaluated in the present study are included in the previously developed analytical fitting formulae.

KW - vacancy-copper clusters

KW - thermodynamics

KW - vibrational free energy

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_121362

UR - http://knowledgecentre.sckcen.be/so2/bibref/9108

U2 - 10.1088/0953-8984/24/22/225402

DO - 10.1088/0953-8984/24/22/225402

M3 - Article

VL - 24

SP - 225402

EP - 225402

JO - Journal of Physics: Condensed Matter

JF - Journal of Physics: Condensed Matter

SN - 0953-8984

IS - 22

ER -

ID: 194297