New physics of grain boundaries in bcc metals from the atomic level: molybdenum as a case study

Details New physics of grain boundaries in bcc metals from the atomic level: molybdenum as a case study New physics of grain boundaries in bcc metals from the atomic level: molybdenum as a case study

2000-07-09

arxiv.org/abs/cond-mat/0007145v2

Physics

Condensed Matter

Materials Science

6 pages, 3 figures, 7 tables Replacement made minor changes to (a) the title and (b) the margin spacing

Scientific paper

We present a systematic trend study of the symmetric tilt grain boundaries about the <110> axis in molybdenum. Our results show that multiple structural phases, some incorporating vacancies, compete for the boundary ground state. We find that at low external stress vacancies prefer to bind to the boundaries in high concentrations, and moreover, that external stress drives structural phase transitions which correspond to switching the boundaries on and off as pipe-diffusion pathways for vacancies. Finally, we present physical arguments which indicate these phenomena are likely to occur in the other bcc transition metals as well.

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