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 › peer-review

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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title = "Pressure-induced frustration and disorder in Mg(OH)2 and Ca(OH)2 ",

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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AB - 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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