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

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 languageEnglish
Pages (from-to)2222-2225
Number of pages4
JournalPhysical Review Letters
Volume83
Issue number11
Publication statusPublished - Sep 13 1999

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Fingerprint Dive into the research topics of 'Pressure-induced frustration and disorder in Mg(OH)2 and Ca(OH)2'. Together they form a unique fingerprint.

  • Cite this

    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.