Phase loops in density-functional-theory calculations of adsorption in nanoscale pores
โ Scribed by Aranovich, G. L.; Donohue, M. D.
- Book ID
- 118244843
- Publisher
- The American Physical Society
- Year
- 1999
- Tongue
- English
- Weight
- 126 KB
- Volume
- 60
- Category
- Article
- ISSN
- 1063-651X
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๐ SIMILAR VOLUMES
We used density functional theory to characterize various crystalline phases of NiTi alloys: (i) high-temperature austenite phase B2; (ii) orthorhombic B19; (iii) the monoclinic martensite phase B19 0 ; and (iv) a body-centered orthorhombic phase (BCO), theoretically predicted to be the ground state
Adsorption of associating particles interacting via the Lennard-Jones potential in slit-like pores is studied using the density functional theory. A model of association with one site per particle is considered. Capillary phase diagrams for three values of the association energy are evaluated. We sh