Molecular-dynamics study of the high-temperature elasticity of quartz above the alpha-beta phase transition

by: Hajime Kimizuka, Hideo Kaburaki, Yoshiaki Kogure

Physical Review B (Condensed Matter and Materials Physics), Vol. 67, No. 2. (2003)

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Abstract

We have presented the molecular-dynamics (MD) results for the temperature dependence of the adiabatic elastic constants Cij of and quartz, using a statistical fluctuation formula. It is noteworthy that the calculated Cij values are in a good agreement with the experimental values in the entire temperature range of 300–1100 K, including the - phase-transition region. We have confirmed that the net increase of bulk Cij's in the phase can be attributed to the internal relaxations, which arise from the cooperative motions of corner-linked SiO4 tetrahedra. Our MD simulations have revealed the existence of dynamical disorder in quartz at high temperatures, and its influence on the macroscopic elastic properties, in contrast to the ordered -quartz structure model.

@article{citeulike:805276, abstract = {We have presented the molecular-dynamics (MD) results for the temperature dependence of the adiabatic elastic constants Cij of and quartz, using a statistical fluctuation formula. It is noteworthy that the calculated Cij values are in a good agreement with the experimental values in the entire temperature range of 300\&\#150;1100 K, including the - phase-transition region. We have confirmed that the net increase of bulk Cij's in the phase can be attributed to the internal relaxations, which arise from the cooperative motions of corner-linked SiO4 tetrahedra. Our MD simulations have revealed the existence of dynamical disorder in quartz at high temperatures, and its influence on the macroscopic elastic properties, in contrast to the ordered -quartz structure model.}, author = {Kimizuka, Hajime and Kaburaki, Hideo and Kogure, Yoshiaki }, citeulike-article-id = {805276}, doi = {http://dx.doi.org/10.1103/PhysRevB.67.024105}, journal = {Physical Review B (Condensed Matter and Materials Physics)}, keywords = {cristobalite, poisson}, number = {2}, posted-at = {2006-08-18 14:14:43}, priority = {2}, publisher = {APS}, title = {Molecular-dynamics study of the high-temperature elasticity of quartz above the alpha-beta phase transition}, url = {http://dx.doi.org/10.1103/PhysRevB.67.024105}, volume = {67}, year = {2003} }

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TY - JOUR ID - citeulike:805276 L3 - citeulike-article-id:805276 TI - Molecular-dynamics study of the high-temperature elasticity of quartz above the alpha-beta phase transition JF - Physical Review B (Condensed Matter and Materials Physics) VL - 67 IS - 2 PB - APS N2 - We have presented the molecular-dynamics (MD) results for the temperature dependence of the adiabatic elastic constants Cij of and quartz, using a statistical fluctuation formula. It is noteworthy that the calculated Cij values are in a good agreement with the experimental values in the entire temperature range of 3001100 K, including the - phase-transition region. We have confirmed that the net increase of bulk Cij's in the phase can be attributed to the internal relaxations, which arise from the cooperative motions of corner-linked SiO4 tetrahedra. Our MD simulations have revealed the existence of dynamical disorder in quartz at high temperatures, and its influence on the macroscopic elastic properties, in contrast to the ordered -quartz structure model. KW - cristobalite KW - poisson AU - Kimizuka, Hajime AU - Kaburaki, Hideo AU - Kogure, Yoshiaki PY - 2003/// UR - http://dx.doi.org/10.1103/PhysRevB.67.024105 ER -

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