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Theory of bivacancy contribution to the coefficient of self-diffusion in monatomic molecular crystals

✍ Scribed by É. T. Bruk-Levinson; O. D. Chernetsov


Publisher
Springer US
Year
1986
Tongue
English
Weight
560 KB
Volume
51
Category
Article
ISSN
1573-871X

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Determination of the self-diffusion coef
✍ L. Leherte; G.C. Lie; K.N. Swamy; E. Clementi; E.G. Derouane; J.M. André 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 420 KB

The self-diffusion coefficient D of water in ferrierite at an average density of 6.6 molecules per unit cell and 298 K has been computed from a molecular dynamics simulation and the Einstein relation. The estimated value of D is 0.5 x 10mJ cm's\_ ' and agrees with experimental results.