A-PRIORI STUDY OF THE ORDER-DISORDER PHASE-TRANSITION IN NANO2

Authors
LU HM QI R HARDY JR
Citation
Hm. Lu et al., A-PRIORI STUDY OF THE ORDER-DISORDER PHASE-TRANSITION IN NANO2, Solid state communications, 87(12), 1993, pp. 1151-1154
Citations number
20
Categorie Soggetti
Physics, Condensed Matter
Journal title
Solid state communications → ACNP
ISSN journal
00381098
Volume
87
Issue
12
Year of publication
1993
Pages
1151 - 1154
Database
ISI
SICI code
0038-1098(1993)87:12<1151:ASOTOP>2.0.ZU;2-Y
Abstract
We present a direct molecular dynamics simulation of the order-disorde r transition in NaNO2, using ab initio interionic potentials generated by a recent hybrid quantum chemistry-Gordon-Kim method. Our theoretic al transition temperature agrees well with the experimental value and the simulation also describes the melting transition of NaNO2 quite re asonably.