Many-body interatomic U and Al–U potentials

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Many-body interatomic U and Al–U potentials. / Pascuet, Maria Ines; Bonny, Giovanni; Fernandez, Julian; Castin, Nicolas (Peer reviewer).

In: Journal of Nuclear Materials, Vol. 424, No. 1-3, 09.03.2012, p. 158-163.

Research output: Contribution to journalArticle

Harvard

Pascuet, MI, Bonny, G, Fernandez, J & Castin, N 2012, 'Many-body interatomic U and Al–U potentials', Journal of Nuclear Materials, vol. 424, no. 1-3, pp. 158-163. https://doi.org/10.1016/j.jnucmat.2012.03.002

APA

Pascuet, M. I., Bonny, G., Fernandez, J., & Castin, N. (2012). Many-body interatomic U and Al–U potentials. Journal of Nuclear Materials, 424(1-3), 158-163. https://doi.org/10.1016/j.jnucmat.2012.03.002

Vancouver

Pascuet MI, Bonny G, Fernandez J, Castin N. Many-body interatomic U and Al–U potentials. Journal of Nuclear Materials. 2012 Mar 9;424(1-3):158-163. https://doi.org/10.1016/j.jnucmat.2012.03.002

Author

Pascuet, Maria Ines ; Bonny, Giovanni ; Fernandez, Julian ; Castin, Nicolas. / Many-body interatomic U and Al–U potentials. In: Journal of Nuclear Materials. 2012 ; Vol. 424, No. 1-3. pp. 158-163.

Bibtex - Download

@article{883819cf07b5446ca9451c9fb915149d,
title = "Many-body interatomic U and Al–U potentials",
abstract = "In the present work, an interatomic potential in the framework of the embedded atom method (EAM) is developed for the Al–U binary system. A methodology is detailed to fit the U potential, that reproduces the stability of the a phase at low temperatures and the c phase at high ones. The thermal stability of both phases, thermal expansion and vacancy driven self diffusion are studied. The Al–U potential is fit to first principles calculated formation energies of the experimentally observed intermetallic phases, Al2U (cubic C15), Al3U (cubic L12) and Al4U (orthorhombic D1b). As a first validation the potentials are tested against available experimental measurements.",
keywords = "Uranium, Al-U, potential",
author = "Pascuet, {Maria Ines} and Giovanni Bonny and Julian Fernandez and Nicolas Castin",
note = "Score = 10",
year = "2012",
month = "3",
day = "9",
doi = "10.1016/j.jnucmat.2012.03.002",
language = "English",
volume = "424",
pages = "158--163",
journal = "Journal of Nuclear Materials",
issn = "0022-3115",
publisher = "Elsevier",
number = "1-3",

}

RIS - Download

TY - JOUR

T1 - Many-body interatomic U and Al–U potentials

AU - Pascuet, Maria Ines

AU - Bonny, Giovanni

AU - Fernandez, Julian

A2 - Castin, Nicolas

N1 - Score = 10

PY - 2012/3/9

Y1 - 2012/3/9

N2 - In the present work, an interatomic potential in the framework of the embedded atom method (EAM) is developed for the Al–U binary system. A methodology is detailed to fit the U potential, that reproduces the stability of the a phase at low temperatures and the c phase at high ones. The thermal stability of both phases, thermal expansion and vacancy driven self diffusion are studied. The Al–U potential is fit to first principles calculated formation energies of the experimentally observed intermetallic phases, Al2U (cubic C15), Al3U (cubic L12) and Al4U (orthorhombic D1b). As a first validation the potentials are tested against available experimental measurements.

AB - In the present work, an interatomic potential in the framework of the embedded atom method (EAM) is developed for the Al–U binary system. A methodology is detailed to fit the U potential, that reproduces the stability of the a phase at low temperatures and the c phase at high ones. The thermal stability of both phases, thermal expansion and vacancy driven self diffusion are studied. The Al–U potential is fit to first principles calculated formation energies of the experimentally observed intermetallic phases, Al2U (cubic C15), Al3U (cubic L12) and Al4U (orthorhombic D1b). As a first validation the potentials are tested against available experimental measurements.

KW - Uranium

KW - Al-U

KW - potential

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_120738

UR - http://knowledgecentre.sckcen.be/so2/bibref/9009

U2 - 10.1016/j.jnucmat.2012.03.002

DO - 10.1016/j.jnucmat.2012.03.002

M3 - Article

VL - 424

SP - 158

EP - 163

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

SN - 0022-3115

IS - 1-3

ER -

ID: 306479