Effect of vacancy on the sliding of an iron grain boundary

Journal Article · Wed Jun 01 04:00:00 EDT 2011 · Journal of Applied Physics, 109(11):Article No. 113512

DOI:https://doi.org/10.1063/1.3593182· OSTI ID:1019207

Zhou, Hong Bo; Liu, Yue Lin; Duan, Chen; Jin, Shuo; Zhang, Ying; Gao, Fei; Shu, Xiaolin; Lu, Guang Hong

We perform a first-principles calculation to investigate the effect of vacancy on the sliding of an iron (Fe) sigma 5 (310) [001] tilt grain boundary (GB). We calculate vacancy formation energies in order to determine the site preference of vacancy at the Fe GB. We show that vacancy can easily segregate to the GB region, which is attributed to special atomic configurations of the GB. We demonstrate that the maximal sliding energy barrier of the GB with monovacancy is 2.78 J/m2, 15% lower than that of the vacancy-free GB, suggesting that the presence of vacancy at the GB increase the GB mobility.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1019207
• Report Number(s): PNNL-SA-80469; AT6020100
• Journal Information: Journal of Applied Physics, 109(11):Article No. 113512, Journal Name: Journal of Applied Physics, 109(11):Article No. 113512 Journal Issue: 11 Vol. 109; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ALLOYS
AUGMENTED-WAVE METHOD
BASIS-SET
COPPER
DYNAMICS
GRAIN BOUNDARIES
IRON
METALS
PHYSICS
POSITRON-ANNIHILATION
SEGREGATION
THERMAL-EQUILIBRIUM
TOTAL-ENERGY CALCULATIONS