منابع مشابه
Computer simulation of mineral solid solutions
We discuss how two techniques, based on (1) lattice dynamics (lattice statics) simulations and (2) Monte Carlo methods may be used to calculate the thermodynamic properties of solid solutions and highly disordered systems. The lattice dynamics calculations involve a full free-energy structural optimisation of each of a number of configurations, followed by thermodynamic averaging. The Monte Car...
متن کاملSolid aqueous solutions
In most treatments of aqueous "solutions" it is taken for granted that water is present in the liquid state and in excess, with the concentrations of solutes limited by their saturation solubilities. Hence, the thermodynamic reference states are defined as the infinitely dilute solution, a solution of unit molality, etc. In recent years supersaturated aqueous solutions have been receiving incre...
متن کاملConngurational Averaging for Solid Solutions
This is a short note explaining how to average over a set of calculations at diierent supercell conngurations to give the correct values of thermodynamic quantities for a disordered solid solution.
متن کاملHardness of cubic solid solutions
We demonstrate that a hardening rule exists in cubic solid solutions with various combinations of ionic, covalent and metallic bonding. It is revealed that the hardening stress ∆τFcg is determined by three factors: shear modulus G, the volume fraction of solute atoms fv, and the size misfit degree δb. A simple hardening correlation in KCl-KBr solid-solution is proposed as ∆τFcg = 0.27 G. It is ...
متن کاملPhase segregation in cerium-lanthanum solid solutions.
Electron energy-loss spectroscopy (EELS) in combination with scanning transmission electron microscopy (STEM) reveals that the La enrichment at the surface of cerium-lanthanum solid solutions is an averaged effect and that segregation occurs in a mixed oxide phase. This separation occurs within a crystalline particle, where the dopant-rich phase is located at the surface of the dopant-deficient...
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ژورنال
عنوان ژورنال: Mineralogical Journal
سال: 1991
ISSN: 1881-4174,0544-2540
DOI: 10.2465/minerj.15.356