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

Simone Raugei, Pier Luigi Silvestrelli, Michele Parrinello

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)2262-2265
Number of pages4
JournalPhysical Review Letters
Volume83
Issue number11
DOIs
Publication statusPublished - Jan 1 1999

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frustration
disorders
sublattices
electrostatics
molecular dynamics
room temperature
hydrogen

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Pressure-induced frustration and disorder in Mg(OH)2 and Ca(OH)2. / Raugei, Simone; Luigi Silvestrelli, Pier; Parrinello, Michele.

In: Physical Review Letters, Vol. 83, No. 11, 01.01.1999, p. 2262-2265.

Research output: Contribution to journalArticle

Raugei, Simone ; Luigi Silvestrelli, Pier ; Parrinello, Michele. / Pressure-induced frustration and disorder in Mg(OH)2 and Ca(OH)2. In: Physical Review Letters. 1999 ; Vol. 83, No. 11. pp. 2262-2265.
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