A Monte Carlo study of short- and long-range order of tetrahedral cations in sapphirine and khmaralite
The open-branched tetrahedral chain of sapphirine-group minerals contains tetrahedra with 1-3 bridging O atoms (Q1, Q2, and Q 3). The topology implies that short-range order (SRO) driven by bonding enthalpies forces some long-range order (LRO). This is an ideal system to investigate the interplay between SRO, LRO, and configurational entropy. Results are presented of Monte Carlo simulations of ordering patterns involving Be, Al, and Si on the branched chain. The "Loewenstein's Rule" enthalpy...[Show more]
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