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Sublimation (phase transition)

About: Sublimation (phase transition) is a(n) research topic. Over the lifetime, 8201 publication(s) have been published within this topic receiving 126273 citation(s).
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Journal ArticleDOI
Murray S. Daw1, Michael I. Baskes1Institutions (1)
Abstract: We develop the embedded-atom method [Phys. Rev. Lett. 50, 1285 (1983)], based on density-functional theory, as a new means of calculating ground-state properties of realistic metal systems. We derive an expression for the total energy of a metal using the embedding energy from which we obtain several ground-state properties, such as the lattice constant, elastic constants, sublimation energy, and vacancy-formation energy. We obtain the embedding energy and accompanying pair potentials semiempirically for Ni and Pd, and use these to treat several problems: surface energy and relaxation of the (100), (110), and (111) faces; properties of H in bulk metal (H migration, binding of H to vacancies, and lattice expansion in the hydride phase); binding site and adsorption energy of hydrogen on (100), (110), and (111) surfaces; and lastly, fracture of Ni and the effects of hydrogen on the fracture. We emphasize problems with hydrogen and with surfaces because none of these can be treated with pair potentials. The agreement with experiment, the applicability to practical problems, and the simplicity of the technique make it an effective tool for atomistic studies of defects in metals.

5,395 citations

Journal ArticleDOI
Abstract: Highly efficient perovskite solar cells have been fabricated by using room-temperature deposition processes. The cells are based on a layer of methylammonium lead iodide perovskite that is prepared by sublimation in a high-vacuum chamber and sandwiched between two thin organic charge-transport layers.

1,219 citations

Journal ArticleDOI
Abstract: The available data on solid solubilities of impurity elements in germanium and silicon are summarized in the form of solidus or solvus curves. New solubility data are presented for the lead-germanium, zinc-germanium, indium-germanium, antimony-silicon, gallium-silicon and aluminum-silicon systems. The correlation of the solid solubilities with the heats of sublimation and the atom sizes of the impurity elements is considered.

1,210 citations

Journal ArticleDOI
Abstract: The van der Waals' potentials used for interactions between carbon and hydrogen in both aliphatic and aromatic systems have been improved from those available in MM2, and the new values are used in MM3. The atoms are slightly larger and somewhat softer than they were with MM2. These values were optimized by fitting to the crystal parameters (six cell constants) and the heats of sublimation for the normal alkanes from C6 to C,,, plus C,2, and also diamond, graphite, benzene, biphenyl, and hexamethylbenzene, in addition to fitting structural and energy data on congested molecules as reported earlier. The parameters developed give good crystal structures and heats of sublimation for these molecules. Biphenyl is calculated to be twisted about 40' in the gas phase, but lattice forces cause it to flatten into a planar conformation in the crystal.

816 citations

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