Computer Simulations of Thermal Expansion in Lanthanum-Based Perovskites

Williford, R.E.; Stevenson, Jeffry W.; Chou, Sheng-Chun; Pederson, Larry R.

doi:10.1006/jssc.2000.9011

Cited by 6 publications

(1 citation statement)

References 23 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…While this practice is often reasonably successful for simpler materials, it will compromise the accuracy of the description of a specific family of more complex materials. When phases are being studied with phase transitions to lower symmetries [46], as for the case of orthorhombic LnGaO 3 perovskites, the results are especially sensitive to the model parameters, and in particular the oxide ion polarizability.…”

Section: Methodsmentioning

confidence: 99%

Computational study of LnGaO₃(Ln = La–Gd) perovskites

Senyshyn

Ehrenberg

Vasylechko

et al. 2005

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

Atomistic simulation techniques have been used to study the thermal properties of perovskite-type LnGaO 3 (Ln = La-Gd). A set of interatomic potentials describing interatomic interactions in these compounds was developed and tested over a wide temperature range through utilizing free energy minimization. The predicted dielectric constants, thermal expansion coefficients, phonon density of states and its projections, heat capacity and entropy, elastic moduli, Grüneisen parameters, surface energies for main crystallographic directions and Debye temperatures are in good agreement with the limited available experimental data. Perovskite-type LnGaO 3 (Ln = La-Gd) compounds have been examined under conditions to which substrate materials are typically subjected. Only a narrow region in the phase diagram of LnGaO 3 (Ln = La-Gd) and their solid solutions is recommended for use in substrate applications.

show abstract

Section: Methodsmentioning

confidence: 99%