Molecular dynamics simulations of diffusion mechanisms in NiAl
β Scribed by B. Soule De Bas; D. Farkas
- Publisher
- Elsevier Science
- Year
- 2003
- Tongue
- English
- Weight
- 252 KB
- Volume
- 51
- Category
- Article
- ISSN
- 1359-6454
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π SIMILAR VOLUMES
After a brief review of the basic properties of TiSi phases recently obtained by molecular dynamics simulations, we show 2 the self-diffusing species at high temperatures in both the C54 and C49 structures to be silicon, by hopping through a first neighbours network. The kinetic parameters and the d
The Maxwell-Stefan (M-S) diffusivities -D i of a variety of gases (He, Ne, Ar, Kr, H 2 , N 2 , CO 2 , CH 4 ) in six different all-silica zeolite structures (MFI, AFI, FAU, CHA, DDR, and LTA) have been determined using molecular dynamics (MD) simulations for a range of molar loadings, q i . In all ca