Calculations of the properties of single and multiple defects in nickel
Journal of Physics F: Metal Physics, ISSN: 0305-4608, Vol: 16, Issue: 10, Page: 1373-1384
1986
- 23Citations
- 9Captures
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Article Description
The properties of single and multiple defects in Ni were calculated by molecular dynamics simulation using an effective interaction potential derived with the aid of a new method developed by Dagens for transition metals. The formation and migration energies of single vacancies are 1.33 and 0.90 eV, respectively. Di-, tri- and tetravacancies are weakly bound, with respective binding energies of 0.004, 0.10 and 0.24 eV. The divacancies are more mobile than the single vacancies, having a migration energy of 0.47 eV. Self-interstitials are found to be stable in the (100) dumbbell configuration; their energies of formation and migration are 4.16 and 0.12 eV, respectively. Multiple interstitials are strongly bound; like the single dumbbell interstitials, di-interstitials are highly mobile. The respective binding and migration energies for di- and tri-interstitials are 1.13 and 0.17 eV, and 2.67 and approximately 0.50 eV. The theoretical results are compared with the available experimental measurements and with previous defect calculations based on a short-range empirical potential.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=0022796327&origin=inward; http://dx.doi.org/10.1088/0305-4608/16/10/006; https://iopscience.iop.org/article/10.1088/0305-4608/16/10/006; http://stacks.iop.org/0305-4608/16/i=10/a=006/pdf; https://dx.doi.org/10.1088/0305-4608/16/10/006; https://validate.perfdrive.com/9730847aceed30627ebd520e46ee70b2/?ssa=50ce7c16-fdce-45c7-95af-6e223b2c0e82&ssb=82094265202&ssc=https%3A%2F%2Fiopscience.iop.org%2Farticle%2F10.1088%2F0305-4608%2F16%2F10%2F006&ssi=f385f8ea-cnvj-4933-8479-6599a00f3f86&ssk=botmanager_support@radware.com&ssm=308926867178211561111307240603422210&ssn=f7df990c2e2a9b57e4329699c191306a17870900c3c4-8990-4f21-a549b7&sso=b9bdaf8c-bc564dd29dea54cf0d1d0ed0525531bb312fe930ed78448b&ssp=21787322231726503060172657049097221&ssq=90850655210994550724429239996795381642980&ssr=NTIuMy4yMTcuMjU0&sst=com.plumanalytics&ssu=&ssv=&ssw=&ssx=eyJyZCI6ImlvcC5vcmciLCJfX3V6bWYiOiI3ZjYwMDBkNzYzNGE3Ni05ZTRkLTRjMmMtYjJhMC1mYzAzNGMyZjE1MjkxNzI2NTI5MjM5NDUzMjI4Njk5NjAtN2MzM2FmZWEzMTNhMjJlMzExMTExOCIsInV6bXgiOiI3ZjkwMDAwYzFkNzZiYi0zOTYxLTQ3ZWMtOWRkYi02N2ZhNWFlNjY4N2UyLTE3MjY1MjkyMzk0NTMyMjg2OTk2MC0wMWMyNjA0MWJjMjY0MTRmMTExMDk3In0=
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