Pressure-induced frustration and disorder in Mg(OH)2 and Ca(OH)2

Simone Raugei; Pier Luigi Silvestrelli; Michele Parrinello

Pressure-induced frustration and disorder in Mg(OH)2 and Ca(OH)2

Simone Raugei, Pier Luigi Silvestrelli, Michele Parrinello

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article

59 Citations (Scopus)

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.

Original language	English
Pages (from-to)	2222-2225
Number of pages	4
Journal	Physical Review Letters
Volume	83
Issue number	11
Publication status	Published - Sep 13 1999

ASJC Scopus subject areas

Physics and Astronomy(all)

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Raugei, S., Silvestrelli, P. L., & Parrinello, M. (1999). Pressure-induced frustration and disorder in Mg(OH)2 and Ca(OH)2 . Physical Review Letters, 83(11), 2222-2225.

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