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

Simone Raugei; Pier Luigi Silvestrelli; Michele Parrinello

doi:10.1103/PhysRevLett.83.2222

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

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)	2262-2265
Number of pages	4
Journal	Physical Review Letters
Volume	83
Issue number	11
DOIs	https://doi.org/10.1103/PhysRevLett.83.2222
Publication status	Published - Jan 1 1999

Fingerprint

ASJC Scopus subject areas

Physics and Astronomy(all)

Cite this

Raugei, S., Luigi Silvestrelli, P., & Parrinello, M. (1999). Pressure-induced frustration and disorder in Mg(OH)₂ and Ca(OH)₂. Physical Review Letters, 83(11), 2262-2265. https://doi.org/10.1103/PhysRevLett.83.2222

@article{eb66f1498b2f488d8ded2f25bce6d563,

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 {Luigi Silvestrelli}, Pier and Michele Parrinello",

year = "1999",

month = "1",

day = "1",

doi = "10.1103/PhysRevLett.83.2222",

language = "English",

volume = "83",

pages = "2262--2265",

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 - Luigi Silvestrelli, Pier

AU - Parrinello, Michele

PY - 1999/1/1

Y1 - 1999/1/1

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=85035303606&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85035303606&partnerID=8YFLogxK

U2 - 10.1103/PhysRevLett.83.2222

DO - 10.1103/PhysRevLett.83.2222

M3 - Article

AN - SCOPUS:85035303606

VL - 83

SP - 2262

EP - 2265

JO - Physical Review Letters

JF - Physical Review Letters

SN - 0031-9007

IS - 11

ER -

Access to Document

10.1103/PhysRevLett.83.2222