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 |
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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.
【 预 览 】
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750883.pdf | 1764KB | download |