Atomistic simulation of clustering and annihilation of point defects in molybdenum

Alexey Yanilkin, Zeke Insepov, Genri Norman, Jeff Rest, Vladimir Stegailov

Research output: Chapter in Book/Report/Conference proceedingConference contribution

5 Citations (Scopus)

Abstract

Evolution of a molybdenum system containing self-interstitials and vacancies was studied by molecular dynamics simulation using a new molybdenum interatomic potential. The potential was parameterized by using formation and migration energies of the defects. Clustering and annihilation of the defects were investigated in terms of the defect concentration changes during the calculation. The rate constants were evaluated and compared with the diffusion coefficients. Also investigated was the influence of one-dimensional diffusion on kinetics, as well as the effects of temperature and defect concentrations on the reaction rates.

Original languageEnglish
Title of host publicationDiffusion in Materials - DIMAT 2011
Pages95-100
Number of pages6
Volume323-325
DOIs
Publication statusPublished - 2012
Externally publishedYes
Event8th International Conference on Diffusion in Materials, DIMAT 2011 - Dijon, France
Duration: Jul 3 2011Jul 8 2011

Publication series

NameDefect and Diffusion Forum
Volume323-325
ISSN (Print)10120386

Other

Other8th International Conference on Diffusion in Materials, DIMAT 2011
CountryFrance
CityDijon
Period7/3/117/8/11

Fingerprint

Molybdenum
Point defects
point defects
molybdenum
Defects
defects
simulation
energy of formation
Reaction rates
Vacancies
Molecular dynamics
Rate constants
interstitials
reaction kinetics
diffusion coefficient
molecular dynamics
Kinetics
Computer simulation
kinetics
Temperature

Keywords

  • 1D diffusion
  • Cluster
  • Interstitial
  • Recombination
  • Vacancy

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Radiation

Cite this

Yanilkin, A., Insepov, Z., Norman, G., Rest, J., & Stegailov, V. (2012). Atomistic simulation of clustering and annihilation of point defects in molybdenum. In Diffusion in Materials - DIMAT 2011 (Vol. 323-325, pp. 95-100). (Defect and Diffusion Forum; Vol. 323-325). https://doi.org/10.4028/www.scientific.net/DDF.323-325.95

Atomistic simulation of clustering and annihilation of point defects in molybdenum. / Yanilkin, Alexey; Insepov, Zeke; Norman, Genri; Rest, Jeff; Stegailov, Vladimir.

Diffusion in Materials - DIMAT 2011. Vol. 323-325 2012. p. 95-100 (Defect and Diffusion Forum; Vol. 323-325).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Yanilkin, A, Insepov, Z, Norman, G, Rest, J & Stegailov, V 2012, Atomistic simulation of clustering and annihilation of point defects in molybdenum. in Diffusion in Materials - DIMAT 2011. vol. 323-325, Defect and Diffusion Forum, vol. 323-325, pp. 95-100, 8th International Conference on Diffusion in Materials, DIMAT 2011, Dijon, France, 7/3/11. https://doi.org/10.4028/www.scientific.net/DDF.323-325.95
Yanilkin A, Insepov Z, Norman G, Rest J, Stegailov V. Atomistic simulation of clustering and annihilation of point defects in molybdenum. In Diffusion in Materials - DIMAT 2011. Vol. 323-325. 2012. p. 95-100. (Defect and Diffusion Forum). https://doi.org/10.4028/www.scientific.net/DDF.323-325.95
Yanilkin, Alexey ; Insepov, Zeke ; Norman, Genri ; Rest, Jeff ; Stegailov, Vladimir. / Atomistic simulation of clustering and annihilation of point defects in molybdenum. Diffusion in Materials - DIMAT 2011. Vol. 323-325 2012. pp. 95-100 (Defect and Diffusion Forum).
@inproceedings{aa28e02b42a549268514030d475e2070,
title = "Atomistic simulation of clustering and annihilation of point defects in molybdenum",
abstract = "Evolution of a molybdenum system containing self-interstitials and vacancies was studied by molecular dynamics simulation using a new molybdenum interatomic potential. The potential was parameterized by using formation and migration energies of the defects. Clustering and annihilation of the defects were investigated in terms of the defect concentration changes during the calculation. The rate constants were evaluated and compared with the diffusion coefficients. Also investigated was the influence of one-dimensional diffusion on kinetics, as well as the effects of temperature and defect concentrations on the reaction rates.",
keywords = "1D diffusion, Cluster, Interstitial, Recombination, Vacancy",
author = "Alexey Yanilkin and Zeke Insepov and Genri Norman and Jeff Rest and Vladimir Stegailov",
year = "2012",
doi = "10.4028/www.scientific.net/DDF.323-325.95",
language = "English",
isbn = "9783037853979",
volume = "323-325",
series = "Defect and Diffusion Forum",
pages = "95--100",
booktitle = "Diffusion in Materials - DIMAT 2011",

}

TY - GEN

T1 - Atomistic simulation of clustering and annihilation of point defects in molybdenum

AU - Yanilkin, Alexey

AU - Insepov, Zeke

AU - Norman, Genri

AU - Rest, Jeff

AU - Stegailov, Vladimir

PY - 2012

Y1 - 2012

N2 - Evolution of a molybdenum system containing self-interstitials and vacancies was studied by molecular dynamics simulation using a new molybdenum interatomic potential. The potential was parameterized by using formation and migration energies of the defects. Clustering and annihilation of the defects were investigated in terms of the defect concentration changes during the calculation. The rate constants were evaluated and compared with the diffusion coefficients. Also investigated was the influence of one-dimensional diffusion on kinetics, as well as the effects of temperature and defect concentrations on the reaction rates.

AB - Evolution of a molybdenum system containing self-interstitials and vacancies was studied by molecular dynamics simulation using a new molybdenum interatomic potential. The potential was parameterized by using formation and migration energies of the defects. Clustering and annihilation of the defects were investigated in terms of the defect concentration changes during the calculation. The rate constants were evaluated and compared with the diffusion coefficients. Also investigated was the influence of one-dimensional diffusion on kinetics, as well as the effects of temperature and defect concentrations on the reaction rates.

KW - 1D diffusion

KW - Cluster

KW - Interstitial

KW - Recombination

KW - Vacancy

UR - http://www.scopus.com/inward/record.url?scp=84860821833&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84860821833&partnerID=8YFLogxK

U2 - 10.4028/www.scientific.net/DDF.323-325.95

DO - 10.4028/www.scientific.net/DDF.323-325.95

M3 - Conference contribution

SN - 9783037853979

VL - 323-325

T3 - Defect and Diffusion Forum

SP - 95

EP - 100

BT - Diffusion in Materials - DIMAT 2011

ER -