The diffusion of hydrogen in sodium aluminum sodalite (NaAlSi-SOD) is modeled using classical molecular dynamics, allowing for full flexibility of the host framework, in the temperature range 800-1200 K. From these simulations, the self-diffusion coefficient is determined as a function of temperature and the hydrogen uptake at low equilibrium hydrogen concentration is estimated at 573 K. The in...

Substitution of calcium for strontium in LnSr2-xCaxCu2GaO7 (Ln = La, Pr, Nd, Gd, Ho, Er, Tm, and Yb) materials at ambient pressure and 975 degrees C results in complete substitution of calcium for strontium in the lanthanum and praseodymium systems and partial substitution in the other lanthanide systems. The calcium saturation level depends on the size of the Ln cation, and in all cases, a dec...

Bayesian classi cation addresses the classi cation problem by learning the distribution of instances given di erent class values. We review the basic notion of Bayesian classi cation, describe in some detail the naive Bayesian classi er, and brie y discuss some extensions. C5.1.5.

Using an interaction potential scheme, molecular dynamics ~MD! simulations are performed to investigate structural, mechanical, and vibrational properties of Ga12xInxAs alloys in the crystalline and amorphous phases. For the crystalline phase we find that: ~i! Ga–As and In–As bond lengths vary only slightly for different compositions; ~ii! the nearest-neighbor cation–cation distribution has a b...