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(100) Surface Segregation In Cu-Ni Alloys, H.Y. Wang, R. Najafabadi, D. J. Srolovitz, Richard Alan Lesar
(100) Surface Segregation In Cu-Ni Alloys, H.Y. Wang, R. Najafabadi, D. J. Srolovitz, Richard Alan Lesar
Richard Alan Lesar
Atomistic simulations of segregation to the (100) free surface in Ni-Cu alloys have been performed for a wide range of temperatures and compositions within the solid-solution region of the alloy phase diagram. In addition to the surface-segregation profile, surface structures, free energies, enthalpies, and entropies were determined. These simulations were performed within the framework of the free-energy simulation method, in which an approximate free-energy functional is minimized with respect to atomic coordinates and atomic-site occupation. For all alloy bulk compositions (0.05≤C≤0.95) and temperatures (400≤T≤1000 K) examined, Cu segregates strongly to the surface and Ni segregates to the planes just below …
The Influence Of Molecular Shapes On The Relative Stability Of Solid Phases: Application To N2o, Bogdan Kuchta, R. D. Etters, Richard Alan Lesar
The Influence Of Molecular Shapes On The Relative Stability Of Solid Phases: Application To N2o, Bogdan Kuchta, R. D. Etters, Richard Alan Lesar
Richard Alan Lesar
It has been shown that the shape of molecules, represented by the calculated molecular charge distribution, is a valuable source of information about the nature of the potential between molecules. For solid N2O, calculations based on the Kihara and the isotropic and anisotropic site–site potential models have shown that details of the molecular shape affects the relative stability of cubic, tetragonal, and orthorhombic phases at various pressures. This and details of the utilization of experimental data to characterize the potential show that features of CO2 are also described. Also, a Monte Carlo calculation, using a random variable to simulate the …