From four- to six-coordinated silica: Transformation pathways from metadynamics
Publication type: Journal Article
Publication date: 2007-07-27
scimago Q1
wos Q2
SJR: 1.303
CiteScore: 6.2
Impact factor: 3.7
ISSN: 24699950, 24699969, 10980121, 1550235X
Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Abstract
We study transformation pathways leading from 4- to 6-coordinated silica using an improved version of the metadynamics method for the study of structural phase transitions in crystals Martoňak, Laio, and Parrinello, Phys. Rev. Lett. 90, 075503 2003. The technique is able to simulate complex reconstructive structural transformations proceeding via number of intermediate states. In particular, we reproduce the experimentally observed crystal structures that are found upon pressurization of -quartz. We also predict a low-energy transformation pathway from coesite to the metastable -PbO2 phase.
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45
Total citations:
45
Citations from 2024:
3
(6%)
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GOST
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Martoňák R. et al. From four- to six-coordinated silica: Transformation pathways from metadynamics // Physical Review B. 2007. Vol. 76. No. 1. 014120
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Martoňák R., Donadio D., Oganov A. R., Parrinello M. From four- to six-coordinated silica: Transformation pathways from metadynamics // Physical Review B. 2007. Vol. 76. No. 1. 014120
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RIS
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TY - JOUR
DO - 10.1103/PhysRevB.76.014120
UR - https://doi.org/10.1103/PhysRevB.76.014120
TI - From four- to six-coordinated silica: Transformation pathways from metadynamics
T2 - Physical Review B
AU - Martoňák, Roman
AU - Donadio, Davide
AU - Oganov, Artem R.
AU - Parrinello, Michele
PY - 2007
DA - 2007/07/27
PB - American Physical Society (APS)
IS - 1
VL - 76
SN - 2469-9950
SN - 2469-9969
SN - 1098-0121
SN - 1550-235X
ER -
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@article{2007_Martoňák,
author = {Roman Martoňák and Davide Donadio and Artem R. Oganov and Michele Parrinello},
title = {From four- to six-coordinated silica: Transformation pathways from metadynamics},
journal = {Physical Review B},
year = {2007},
volume = {76},
publisher = {American Physical Society (APS)},
month = {jul},
url = {https://doi.org/10.1103/PhysRevB.76.014120},
number = {1},
pages = {014120},
doi = {10.1103/PhysRevB.76.014120}
}
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