Computer simulation of the structure and thermodynamic properties of orthosilicates

In an earlier study (Agoshkov, 1985), a relatively simple method for calculating the thermodynamic characteristics of oxides and silicates has been proposed which employs a vibrational spectrum model of the crystal structure and a Debye approximation for acoustic and some optical vibrations. The method, however, requires that the Debye temperature be first determined for a given compound. It is shown in the present study that this can be avoided by combining the above method with a method for the numerical simulation of crystal structures. By using this approach, structural and thermodynamic characteristics are determined for several minerals with an olivine-like structure.