A ternary EAM interatomic potential for U-Mo alloys with xenon

D. E. Smirnova, A. Yu Kuksin, S. V. Starikov, V. V. Stegailov, Z. Insepov, J. Rest, A. M. Yacout

Research output: Contribution to journalArticle

38 Citations (Scopus)

Abstract

A new interatomic potential for a uranium-molybdenum system with xenon is developed in the framework of an embedded atom model using a force-matching technique and a dataset of ab initio atomic forces. The verification of the potential proves that it is suitable for the investigation of various compounds existing in the system as well as for simulation of pure elements: U, Mo and Xe. Computed lattice constants, thermal expansion coefficients, elastic properties and melting temperatures of U, Mo and Xe are consistent with the experimentally measured values. The energies of the point defect formation in pure U and Mo are proved to be comparable to the density-functional theory calculations. We compare this new U-Mo-Xe potential with the previously developed U and Mo-Xe potentials. A comparative study between the different potential functions is provided. The key purpose of the new model is to study the atomistic processes of defect evolution taking place in the U-Mo nuclear fuel. Here we use the potential to simulate bcc alloys containing 10 wt% of intermetallic Mo and U2Mo.

Original languageEnglish
Article number035011
JournalModelling and Simulation in Materials Science and Engineering
Volume21
Issue number3
DOIs
Publication statusPublished - Apr 2013
Externally publishedYes

Fingerprint

Interatomic Potential
Xenon
embedded atom method
Ternary
xenon
Intermetallics
Point Defects
Uranium
Molybdenum
Thermal Expansion
Elastic Properties
Nuclear fuels
Point defects
Potential Function
Density Functional
Melting
Lattice constants
Comparative Study
Thermal expansion
Density functional theory

ASJC Scopus subject areas

  • Modelling and Simulation
  • Condensed Matter Physics
  • Materials Science(all)
  • Mechanics of Materials
  • Computer Science Applications

Cite this

Smirnova, D. E., Kuksin, A. Y., Starikov, S. V., Stegailov, V. V., Insepov, Z., Rest, J., & Yacout, A. M. (2013). A ternary EAM interatomic potential for U-Mo alloys with xenon. Modelling and Simulation in Materials Science and Engineering, 21(3), [035011]. https://doi.org/10.1088/0965-0393/21/3/035011

A ternary EAM interatomic potential for U-Mo alloys with xenon. / Smirnova, D. E.; Kuksin, A. Yu; Starikov, S. V.; Stegailov, V. V.; Insepov, Z.; Rest, J.; Yacout, A. M.

In: Modelling and Simulation in Materials Science and Engineering, Vol. 21, No. 3, 035011, 04.2013.

Research output: Contribution to journalArticle

Smirnova, D. E. ; Kuksin, A. Yu ; Starikov, S. V. ; Stegailov, V. V. ; Insepov, Z. ; Rest, J. ; Yacout, A. M. / A ternary EAM interatomic potential for U-Mo alloys with xenon. In: Modelling and Simulation in Materials Science and Engineering. 2013 ; Vol. 21, No. 3.
@article{c00f621a3d3d445a9f991cb3cebe1fcf,
title = "A ternary EAM interatomic potential for U-Mo alloys with xenon",
abstract = "A new interatomic potential for a uranium-molybdenum system with xenon is developed in the framework of an embedded atom model using a force-matching technique and a dataset of ab initio atomic forces. The verification of the potential proves that it is suitable for the investigation of various compounds existing in the system as well as for simulation of pure elements: U, Mo and Xe. Computed lattice constants, thermal expansion coefficients, elastic properties and melting temperatures of U, Mo and Xe are consistent with the experimentally measured values. The energies of the point defect formation in pure U and Mo are proved to be comparable to the density-functional theory calculations. We compare this new U-Mo-Xe potential with the previously developed U and Mo-Xe potentials. A comparative study between the different potential functions is provided. The key purpose of the new model is to study the atomistic processes of defect evolution taking place in the U-Mo nuclear fuel. Here we use the potential to simulate bcc alloys containing 10 wt{\%} of intermetallic Mo and U2Mo.",
author = "Smirnova, {D. E.} and Kuksin, {A. Yu} and Starikov, {S. V.} and Stegailov, {V. V.} and Z. Insepov and J. Rest and Yacout, {A. M.}",
year = "2013",
month = "4",
doi = "10.1088/0965-0393/21/3/035011",
language = "English",
volume = "21",
journal = "Modelling and Simulation in Materials Science and Engineering",
issn = "0965-0393",
publisher = "IOP Publishing Ltd.",
number = "3",

}

TY - JOUR

T1 - A ternary EAM interatomic potential for U-Mo alloys with xenon

AU - Smirnova, D. E.

AU - Kuksin, A. Yu

AU - Starikov, S. V.

AU - Stegailov, V. V.

AU - Insepov, Z.

AU - Rest, J.

AU - Yacout, A. M.

PY - 2013/4

Y1 - 2013/4

N2 - A new interatomic potential for a uranium-molybdenum system with xenon is developed in the framework of an embedded atom model using a force-matching technique and a dataset of ab initio atomic forces. The verification of the potential proves that it is suitable for the investigation of various compounds existing in the system as well as for simulation of pure elements: U, Mo and Xe. Computed lattice constants, thermal expansion coefficients, elastic properties and melting temperatures of U, Mo and Xe are consistent with the experimentally measured values. The energies of the point defect formation in pure U and Mo are proved to be comparable to the density-functional theory calculations. We compare this new U-Mo-Xe potential with the previously developed U and Mo-Xe potentials. A comparative study between the different potential functions is provided. The key purpose of the new model is to study the atomistic processes of defect evolution taking place in the U-Mo nuclear fuel. Here we use the potential to simulate bcc alloys containing 10 wt% of intermetallic Mo and U2Mo.

AB - A new interatomic potential for a uranium-molybdenum system with xenon is developed in the framework of an embedded atom model using a force-matching technique and a dataset of ab initio atomic forces. The verification of the potential proves that it is suitable for the investigation of various compounds existing in the system as well as for simulation of pure elements: U, Mo and Xe. Computed lattice constants, thermal expansion coefficients, elastic properties and melting temperatures of U, Mo and Xe are consistent with the experimentally measured values. The energies of the point defect formation in pure U and Mo are proved to be comparable to the density-functional theory calculations. We compare this new U-Mo-Xe potential with the previously developed U and Mo-Xe potentials. A comparative study between the different potential functions is provided. The key purpose of the new model is to study the atomistic processes of defect evolution taking place in the U-Mo nuclear fuel. Here we use the potential to simulate bcc alloys containing 10 wt% of intermetallic Mo and U2Mo.

UR - http://www.scopus.com/inward/record.url?scp=84875857282&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84875857282&partnerID=8YFLogxK

U2 - 10.1088/0965-0393/21/3/035011

DO - 10.1088/0965-0393/21/3/035011

M3 - Article

VL - 21

JO - Modelling and Simulation in Materials Science and Engineering

JF - Modelling and Simulation in Materials Science and Engineering

SN - 0965-0393

IS - 3

M1 - 035011

ER -