Journal
PHYSICAL REVIEW B
Volume 83, Issue 22, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.224104
Keywords
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Funding
- National Science Foundation [DMR-1006557]
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [821527] Funding Source: National Science Foundation
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An anomalous energy pathway with energetically equivalent double saddle points for vacancy mediated self-diffusion within an hcp-Ti basal plane is unveiled by density functional theory. Examination of migration pathway and phonon force constants suggests that the migrating atom tries to follow the bcc-hcp phase transition via the Burgers shear deformation. We propose that the formed energy local minimum with a bcc-like atomic environment between the two saddle points originates from the existence of high-temperature bcc phase and is a feature of Group IV hcp metals with bcc-hcp phase transition. Computed diffusion coefficients are in favorable accord with experiments for hcp Ti.
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