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

58 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

Fingerprint

frustration
disorders
sublattices
electrostatics
molecular dynamics
room temperature
hydrogen

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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.

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

In: Physical Review Letters, Vol. 83, No. 11, 13.09.1999, p. 2222-2225.

Research output: Contribution to journalArticle

Raugei, S, Silvestrelli, PL & Parrinello, M 1999, 'Pressure-induced frustration and disorder in Mg(OH)2 and Ca(OH)2 ', Physical Review Letters, vol. 83, no. 11, pp. 2222-2225.
Raugei S, Silvestrelli PL, Parrinello M. Pressure-induced frustration and disorder in Mg(OH)2 and Ca(OH)2 . Physical Review Letters. 1999 Sep 13;83(11):2222-2225.
Raugei, Simone ; Silvestrelli, Pier Luigi ; 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. 2222-2225.
@article{ca840408a25543ccbaf650b499440cb2,
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.",
author = "Simone Raugei and Silvestrelli, {Pier Luigi} and Michele Parrinello",
year = "1999",
month = "9",
day = "13",
language = "English",
volume = "83",
pages = "2222--2225",
journal = "Physical Review Letters",
issn = "0031-9007",
publisher = "American Physical Society",
number = "11",

}

TY - JOUR

T1 - Pressure-induced frustration and disorder in Mg(OH)2 and Ca(OH)2

AU - Raugei, Simone

AU - Silvestrelli, Pier Luigi

AU - Parrinello, Michele

PY - 1999/9/13

Y1 - 1999/9/13

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=0000755624&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000755624&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0000755624

VL - 83

SP - 2222

EP - 2225

JO - Physical Review Letters

JF - Physical Review Letters

SN - 0031-9007

IS - 11

ER -