Physics – Condensed Matter – Materials Science
Scientific paper
2004-09-14
Phys. Rev. B 71, 224101 (2005)
Physics
Condensed Matter
Materials Science
13 pages, 16 postscript figures, submitted to Physics Review B Journal
Scientific paper
10.1103/PhysRevB.71.224101
The growth rates and chemical ordering of ferroelectric alloys are studied with kinetic Monte Carlo (KMC) simulations using an electrostatic model with long-range Coulomb interactions, as a function of temperature, chemical composition, and substrate orientation. Crystal growth is characterized by thermodynamic processes involving adsorption and evaporation, with solid-on-solid restrictions and excluding diffusion. A KMC algorithm is formulated to simulate this model efficiently in the presence of long-range interactions. Simulations were carried out on Ba(Mg_{1/3}Nb_{2/3})O_3 (BMN) type materials. Compared to the simple rocksalt ordered structures, ordered BMN grows only at very low temperatures and only under finely tuned conditions. For materials with tetravalent compositions, such as (1-x)Ba(Mg_{1/3}Nb_{2/3})O_3 + xBaZrO_3 (BMN-BZ), the model does not incorporate tetravalent ions at low-temperature, exhibiting a phase-separated ground state instead. At higher temperatures, tetravalent ions can be incorporated, but the resulting crystals show no chemical ordering in the absence of diffusive mechanisms.
Krakauer Henry
Suewattana Malliga
Zhang Shiwei
No associations
LandOfFree
Kinetic Monte Carlo Simulations of Crystal Growth in Ferroelectric Alloys does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Kinetic Monte Carlo Simulations of Crystal Growth in Ferroelectric Alloys, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Kinetic Monte Carlo Simulations of Crystal Growth in Ferroelectric Alloys will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-415240