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 language | English |
|---|---|
| Title of host publication | Diffusion in Materials - DIMAT 2011 |
| Pages | 95-100 |
| Number of pages | 6 |
| Volume | 323-325 |
| DOIs | |
| Publication status | Published - 2012 |
| Externally published | Yes |
| Event | 8th International Conference on Diffusion in Materials, DIMAT 2011 - Dijon, France Duration: Jul 3 2011 → Jul 8 2011 |
Publication series
| Name | Defect and Diffusion Forum |
|---|---|
| Volume | 323-325 |
| ISSN (Print) | 10120386 |
Other
| Other | 8th International Conference on Diffusion in Materials, DIMAT 2011 |
|---|---|
| Country | France |
| City | Dijon |
| Period | 7/3/11 → 7/8/11 |
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Keywords
- 1D diffusion
- Cluster
- Interstitial
- Recombination
- Vacancy
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Radiation
Cite this
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 proceeding › Conference contribution
}
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 -