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 | |
| Publication status | Published - Jan 1 1999 |
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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 journal › Article
}
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.
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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
VL - 83
SP - 2262
EP - 2265
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 11
ER -