Na-montmorillonite hydrates in presence of ethane molecules are studied by means of hybrid Monte Carlo simulations in the NP(zz)T and muP(zz)T ensembles. The NP(zz)T ensemble allows us to study the interlaminar distance as a function of water and ethane content. These data show clear plateaus for lower ethane contents and mainly for water contents consistent with the formation of a single water layer. In addition, from this ensemble the structure for some of these interlaminar compositions were analyzed. For systems containing few ethane molecules and water enough to complete a single layer, it was observed that ethane mainly situates close to the interlayer midplane and adopts a nearly parallel arrangement to the clay surface. On the other hand, the muP(zz)T ensemble allows us to determine the interlaminar distance and water-ethane content for any specific reservoir. Here, some important findings are the following: the partial exchange of water by ethane molecules that enhances for decreasing the water vapor pressure; the obtention of a practically constant interlaminar space distance as a function of the water vapor pressure; the conservation of ion solvation shells; the enhancement of the water-ethane exchange for burial conditions; and finally, the incapability for a dehydrated clay mineral to swell in a dry and rich ethane atmosphere.

We have performed calculations of Sn deposition on Cu(111) and Cu(100) surfaces. The atomic interactions are described by modified embedded atom method (MEAM) potentials. This is a modification of the embedded atom method (EAM) to include higher moments in the electron density. We find that at low coverages Sn deposited on Cu(111) leads to the formation of a two-dimensional (2D) alloy phase with a p( √ 3 × √ 3)-R 30 • structure which is stable up to temperatures of 1200 K. For deposition of Sn on Cu(100), a coverage of one-quarter of a monolayer results in the formation of a stable 2D alloy phase with a p(2 × 2) structure. These results are in agreement with ion-scattering experiments. It is found that on both Cu(100) and Cu(111) surfaces, the resulting alloy phases are rippled with the Sn atoms displaced outward from the surfaces.

We have calculated free energy and vibrational entropy differences in Ni 3 Al between its equilibrium ordered structure and a disordered fcc solid solution. The free energy and entropy differences were calculated using the method of adiabatic switching in a molecular-dynamics formalism. The path chosen for the free-energy calculations directly connects the disordered with the ordered state. The atomic interactions are described by embedded-atom-method potentials. We find that the vibrational entropy difference increases with temperature from 0.14k B /atom at 300 K to 0.22k B /atom at 1200 K. We have calculated the density of states ͑DOS͒ of the disordered phase from the Fourier transform of the velocity-velocity autocorrelation function. The disordered DOS looks more like a broadened version of the ordered DOS. Analysis of the partial density of states shows that the Al atoms vibrations are most affected by the compositional disorder. The phonon partial spectral intensities along the ͗100͘ direction show that the vibrational spectrum of the disordered phase contains intensities at optical mode frequencies of the ordered alloy. We find that the volume difference between the ordered and disordered phases plays the most crucial role in the magnitude of the vibrational entropy difference. If the lattice constant of the two phases is set to the same value, the vibrational entropy difference decreases to zero. ͓S0163-1829͑98͒06202-X͔