Molecular crystal global phase diagrams. III. Sufficient parameter space determination
نویسندگان
چکیده
منابع مشابه
Molecular crystal global phase diagrams. III. Sufficient parameter space determination.
In previous parts of this series [Mettes et al. (2004). Acta Cryst. A60, 621-636; McClurg & Keith (2010). Acta Cryst. A66, 38-49] a method for constructing global phase diagrams (GPDs) for molecular crystals was developed and the method was applied to single-component ordered crystal structures of tetrahedral molecules. GPDs are useful for visualizing what types of crystal structures a given mo...
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A method is described to produce global phase diagrams for single-component molecular crystals with separable internal and external modes. The phase diagrams present the equilibrium crystalline phase as a function of the coefficients of a general intermolecular potential based on rotational symmetry-adapted basis functions. It is assumed that phase transitions are driven by orientational orderi...
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In the first part of this series [Keith et al. (2004). Cryst. Growth Des. 4, 1009-1012; Mettes et al. (2004). Acta Cryst. A60, 621-636], a method was developed for constructing global phase diagrams (GPDs) for molecular crystals in which crystal structure is presented as a function of intermolecular potential parameters. In that work, a face-centered-cubic center-of-mass lattice was arbitrarily...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2009
ISSN: 0108-7673
DOI: 10.1107/s0108767309047643