Using ab initio molecular dynamics we study pressure-induced hydrogen sublattice amorphization in Mg(OH)(2) and Ca(OH)(2). Our calculations reproduce the experimental behavior of these two systems, with Ca(OH)(2) showing significantly more marked effects. We find that the interplay of short-range repulsion and electrostatic forces explains the amorphization process. This is due to a frustration phenomenon and has a dynamical character at room temperature, but it can be frozen in at low temperatures.
Pressure-induced frustration and disorder in Mg(OH)(2) and Ca(OH)(2)
SILVESTRELLI, PIER LUIGI;
1999
Abstract
Using ab initio molecular dynamics we study pressure-induced hydrogen sublattice amorphization in Mg(OH)(2) and Ca(OH)(2). Our calculations reproduce the experimental behavior of these two systems, with Ca(OH)(2) showing significantly more marked effects. We find that the interplay of short-range repulsion and electrostatic forces explains the amorphization process. This is due to a frustration phenomenon and has a dynamical character at room temperature, but it can be frozen in at low temperatures.
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