Molecular dynamics simulation of grain-boundary diffusion of vacancies in bcc iron
The jumping of vacancies in a bcc iron ..sigma.. = 5 tilt boundary was simulated by computer molecular dynamics. The data yielded a reasonable value of the activation energy for migration and showed that the jump processes are highly structure-dependent. The use of a temperature dependent transition probability matrix to describe the diffusion of the vacancies in the grain boundary is suggested. Formation of one type of boundary interstitial was observed which was found to be immobile.
- Research Organization:
- Massachusetts Inst. of Tech., Cambridge (USA)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AS02-78ER05002
- OSTI ID:
- 6325986
- Report Number(s):
- DOE/ER/05002-T2; COO-5002-22; ON: DE81025540
- Country of Publication:
- United States
- Language:
- English
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