Molecular-statics and molecular-dynamics study of diffusion along [001] tilt grain boundaries in Ag
- Solid State Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830 (United States)
- Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)
Self-diffusion parameters of Ag along [Sigma]5(310)[001] and [Sigma]13(320)[001] tilt grain boundaries are determined using both molecular-statics (MS) and molecular-dynamics (MD) techniques with a Ag potential based on the embedded-atom method. The MS calculations provide the diffusion energetics in the low-temperature regime for possible diffusion paths along the grain boundaries, while the MD simulations provide information on the effect of temperature on the diffusion parameters. The MD results indicate that diffusion mechanisms change from low temperatures to high temperatures. In the low-temperature regime, interstitial-related diffusion mechanisms are dominant. Vacancy-related diffusion mechanisms, while unimportant at low temperatures, become dominant at high temperatures due to increased vacancy concentration and mobility. These observations are supported by changing slopes in the Arrhenius plots for both our simulation results and experimental data. The calculated diffusion parameters are in satisfactory agreement with available experimental results.
- DOE Contract Number:
- AC05-84OR21400; AC04-76DP00789
- OSTI ID:
- 6610949
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 51:7; ISSN PRBMDO; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
360102 -- Metals & Alloys-- Structure & Phase Studies
360104* -- Metals & Alloys-- Physical Properties
ARRHENIUS EQUATION
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
DIFFUSION
ELEMENTS
EQUATIONS
GRAIN BOUNDARIES
INTERSTITIALS
METALS
MICROSTRUCTURE
MOBILITY
ORIENTATION
POINT DEFECTS
SELF-DIFFUSION
SILVER
TEMPERATURE DEPENDENCE
TRANSITION ELEMENTS
VACANCIES