Influence of Temperature and Anisotropic Pressure on the Phase Transitions inα-Cristobalite
作者： Davide Donadio , Roman Martoňák , Paolo Raiteri , Michele Parrinello
DOI: 10.1103/PHYSREVLETT.100.165502
关键词: Thermodynamics 、 Metastability 、 Molecular dynamics 、 Phase transition 、 Cristobalite 、 Metadynamics 、 Physical chemistry 、 Materials science 、 Yield (engineering) 、 Quantum phase transition 、 Anisotropy 、 General Physics and Astronomy
摘要: The role of temperature and anisotropy the applied load in pressure-induced transformations alpha-cristobalite is investigated by means first principles molecular dynamics combined with metadynamics algorithm for study solid-solid phase transitions. We reproduce transition to alpha-PbO2 as found experiments we observe that paths are qualitatively different yield products when a nonhydrostatic applied, giving rise new class metastable structures mixed tetrahedral octahedral coordination.
curtin.edu.au
harvard.edu参考文章(25)
Yoshihiko Tsuchida, Takehiko Yagi, New pressure-induced transformations of silica at room temperature Nature. ,vol. 347, pp. 267- 269 ,(1990) , 10.1038/347267A0
Kathleen J. Kingma, Russell J. Hemley, Ho-kwang Mao, David R. Veblen, New high-pressure transformation in α-quartz Physical Review Letters. ,vol. 70, pp. 3927- 3930 ,(1993) , 10.1103/PHYSREVLETT.70.3927
J. Haines, J. M. Léger, F. Gorelli, M. Hanfland, Crystalline post-quartz phase in silica at high pressure. Physical Review Letters. ,vol. 87, pp. 155503- ,(2001) , 10.1103/PHYSREVLETT.87.155503
L.S Dubrovinsky, N.A Dubrovinskaia, S.K Saxena, F Tutti, S Rekhi, T Le Bihan, Guoyin Shen, J Hu, Pressure-induced transformations of cristobalite Chemical Physics Letters. ,vol. 333, pp. 264- 270 ,(2001) , 10.1016/S0009-2614(00)01147-7
S SHIEH, T DUFFY, G SHEN, X-ray diffraction study of phase stability in SiO2 at deep mantle conditions Earth and Planetary Science Letters. ,vol. 235, pp. 273- 282 ,(2005) , 10.1016/J.EPSL.2005.04.004
X. Zhang, C. K. Ong, Pressure-induced amorphization of β-cristobalite Physical Review B. ,vol. 48, pp. 6865- 6870 ,(1993) , 10.1103/PHYSREVB.48.6865
M. T. Dove, M. S. Craig, D. A. Keen, W. G. Marshall, S. A. T. Redfern, K. O. Trachenko, M. G. Tucker, Crystal structure of the high-pressure monoclinic phase-II of cristobalite, SiO2 Mineralogical Magazine. ,vol. 64, pp. 569- 576 ,(2000) , 10.1180/002646100549436
Liping Huang, John Kieffer, Molecular dynamics study of cristobalite silica using a charge transfer three-body potential: Phase transformation and structural disorder The Journal of Chemical Physics. ,vol. 118, pp. 1487- 1498 ,(2003) , 10.1063/1.1529684
D. D. Klug, R. Rousseau, K. Uehara, M. Bernasconi, Y. Le Page, J. S. Tse, Ab initio molecular dynamics study of the pressure-induced phase transformations in cristobalite Physical Review B. ,vol. 63, pp. 104106- ,(2001) , 10.1103/PHYSREVB.63.104106
Liping Huang, Murat Durandurdu, John Kieffer, Transformation Pathways of Silica under High Pressure arXiv: Materials Science. ,(2006) , 10.1038/NMAT1760