Monte Carlo simulations of phosphate polyhedron connectivity in glasses

ALAM,TODD M.

Sandia National Laboratories

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

DOI  :  10.2172/750883
RP-ID  :  SAND2000-0099
RP-ID  :  AC04-94AL85000
RP-ID  :  750883

美国|英语

来源: UNT Digital Library

【 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.