Low-temperature Structural Properties of Calcium Tungstate and Calcium Molybdate-III
- Details
- Category: Tungsten Information
- Published on Thursday, 16 July 2015 18:04
To address the problem of material characterisation we used computation techniques and recently it was demonstrated that quasi-harmonic lattice dynamics and the lattice energy minimisation technique are viable tools for the characterisation of lattice dynamics of calcium tungstate. The lattice dynamics simulations were performed using the software code GULP; the energy was constructed from empirical interaction potentials. The success of this approach stimulated our interest in the modelling of lattice dynamics of other materials, specifically CaMoO4.
Thermodynamic properties and lattice dynamics of calcium molybdate have been investigated using self-consistent semi-classical simulations based on the quasiharmonic approximation and free energy minimisation. Comparing with the previously reported simulations of lattice dynamics in CaWO4 the model was improved by defining the intermolecular forces that are responsible for the interaction between complex anions MoO4 −2 . The validity of the models and simulations undertaken was verified where possible by comparing the number of calculated parameters of the crystal under investigation with those measured in experiments at HASYLAB and it was shown that there is reasonable agreement between them. Based on the improved model of interactions the thermal dependencies of isothermal bulk and shear elastic modules, heat capacity, entropy S, thermal expansion and Grüneisen parameter, as well as phonon density of states were calculated and analysed.
Tungsten Powder Manufacturer & Supplier: Chinatungsten Online - www.tungsten-powder.com
Tel.: 86 592 5129696; Fax: 86 592 5129797
Email: sales@chinatungsten.com
Tungsten & Molybdenum Information Bank: http://i.chinatungsten.com
Tungsten News & Tungsten Prices, 3G Version: http://3g.chinatungsten.com
Molybdenum News & Molybdenum Price: http://news.molybdenum.com.cn
sales@chinatungsten.com
闽公网安备 35020602000140号