Abstract
Molecular dynamics (MD) simulations of the influence of the Al-O-Al linkage on the P1-I1 phase transition of pure anorthite (An) were carried out using two different types of structures with fully ordered (FO) and partially disordered (PD) arrangements of Al/Si in tetrahedral sites. Discontinuous changes in unit cell volumes and structure factors at the transition temperature were observed in FO-An but not in PD-An. These results show that the orders of the transitions of FO-An and PD-An are first and non-first, respectively. In both structures, the motions of the Ca atoms and the framework are strongly correlated with each other during the transition and Ca atoms dominate the system. Since high-temperature X-ray studies have shown that the transition of natural anorthite is non-first order, it is suggested that the natural anorthite has a partially disordered arrangement of Al and Si atoms.
| Original language | English |
|---|---|
| Pages (from-to) | 624-632 |
| Number of pages | 9 |
| Journal | Physics and Chemistry of Minerals |
| Volume | 26 |
| Issue number | 8 |
| DOIs | |
| Publication status | Published - Sep 1999 |
| Externally published | Yes |
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Keywords
- Al-O-Al linkage
- Anorthite
- Ca position
- Molecular dynamics simulation
- P1-I1 phase transition
ASJC Scopus subject areas
- Geochemistry and Petrology
- Materials Science(all)
Cite this
Molecular dynamics simulation of the effect of the Al-O-Al linkage on the P1-I1 phase transition of anorthite. / Miyake, A.; Kawamura, K.; Kitamura, M.
In: Physics and Chemistry of Minerals, Vol. 26, No. 8, 09.1999, p. 624-632.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Molecular dynamics simulation of the effect of the Al-O-Al linkage on the P1-I1 phase transition of anorthite
AU - Miyake, A.
AU - Kawamura, K.
AU - Kitamura, M.
PY - 1999/9
Y1 - 1999/9
N2 - Molecular dynamics (MD) simulations of the influence of the Al-O-Al linkage on the P1-I1 phase transition of pure anorthite (An) were carried out using two different types of structures with fully ordered (FO) and partially disordered (PD) arrangements of Al/Si in tetrahedral sites. Discontinuous changes in unit cell volumes and structure factors at the transition temperature were observed in FO-An but not in PD-An. These results show that the orders of the transitions of FO-An and PD-An are first and non-first, respectively. In both structures, the motions of the Ca atoms and the framework are strongly correlated with each other during the transition and Ca atoms dominate the system. Since high-temperature X-ray studies have shown that the transition of natural anorthite is non-first order, it is suggested that the natural anorthite has a partially disordered arrangement of Al and Si atoms.
AB - Molecular dynamics (MD) simulations of the influence of the Al-O-Al linkage on the P1-I1 phase transition of pure anorthite (An) were carried out using two different types of structures with fully ordered (FO) and partially disordered (PD) arrangements of Al/Si in tetrahedral sites. Discontinuous changes in unit cell volumes and structure factors at the transition temperature were observed in FO-An but not in PD-An. These results show that the orders of the transitions of FO-An and PD-An are first and non-first, respectively. In both structures, the motions of the Ca atoms and the framework are strongly correlated with each other during the transition and Ca atoms dominate the system. Since high-temperature X-ray studies have shown that the transition of natural anorthite is non-first order, it is suggested that the natural anorthite has a partially disordered arrangement of Al and Si atoms.
KW - Al-O-Al linkage
KW - Anorthite
KW - Ca position
KW - Molecular dynamics simulation
KW - P1-I1 phase transition
UR - http://www.scopus.com/inward/record.url?scp=0033375458&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0033375458&partnerID=8YFLogxK
U2 - 10.1007/s002690050227
DO - 10.1007/s002690050227
M3 - Article
AN - SCOPUS:0033375458
VL - 26
SP - 624
EP - 632
JO - Physics and Chemistry of Minerals
JF - Physics and Chemistry of Minerals
SN - 0342-1791
IS - 8
ER -