Monte Carlo simulations of phosphate polyhedron connectivity in glasses

[摘要] Monte Carlo simulations of phosphate tetrahedron connectivity distributions in alkali and alkaline earth phosphate glasses are reported. By utilizing a discrete bond model, the distribution of next-nearest neighbor connectivities between phosphate polyhedron for random, alternating and clustering bonding scenarios was evaluated as a function of the relative bond energy difference. The simulated distributions are compared to experimentally observed connectivities reported for solid-state two-dimensional exchange and double-quantum NMR experiments of phosphate glasses. These Monte Carlo simulations demonstrate that the polyhedron connectivity is best described by a random distribution in lithium phosphate and calcium phosphate glasses.

[发布日期] 2000-01-01 [发布机构] Sandia National Laboratories

[关键词] Computerized Simulation;36 Materials Science;Monte Carlo Method;Chemical Bonds;Calcium Phosphates