Structural Origin of Negative Thermal Expansion in High-Temperature Silica Polymorphs

by: Liping Huang, John Kieffer

Physical Review Letters, Vol. 95, No. 21. (2005)

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Abstract

The and modifications of quartz and cristobalite silica have been successfully simulated using molecular dynamics simulations based on a single parametrization of a charge transfer three-body potential. The simulated forms exhibit positive thermal expansion; it is almost zero for cristobalite up to 1500 K and slightly negative at higher temperatures, while a negative thermal expansion of quartz is observed immediately above the -to- transition. A detailed analysis of atomic trajectories reveals that the origin of negative thermal expansion in the high-temperature forms of silica is a gradual reactivation of the same displacement mode that underlies the transformation between the and modifications.

@article{citeulike:804330, abstract = {The and modifications of quartz and cristobalite silica have been successfully simulated using molecular dynamics simulations based on a single parametrization of a charge transfer three-body potential. The simulated forms exhibit positive thermal expansion; it is almost zero for cristobalite up to 1500\ K and slightly negative at higher temperatures, while a negative thermal expansion of quartz is observed immediately above the -to- transition. A detailed analysis of atomic trajectories reveals that the origin of negative thermal expansion in the high-temperature forms of silica is a gradual reactivation of the same displacement mode that underlies the transformation between the and modifications.}, author = {Huang, Liping and Kieffer, John }, citeulike-article-id = {804330}, doi = {http://dx.doi.org/10.1103/PhysRevLett.95.215901}, journal = {Physical Review Letters}, keywords = {cristobalite, poisson}, number = {21}, posted-at = {2006-08-17 17:04:52}, priority = {2}, publisher = {APS}, title = {Structural Origin of Negative Thermal Expansion in High-Temperature Silica Polymorphs}, url = {http://dx.doi.org/10.1103/PhysRevLett.95.215901}, volume = {95}, year = {2005} }

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TY - JOUR ID - citeulike:804330 L3 - citeulike-article-id:804330 TI - Structural Origin of Negative Thermal Expansion in High-Temperature Silica Polymorphs JF - Physical Review Letters VL - 95 IS - 21 PB - APS N2 - The and modifications of quartz and cristobalite silica have been successfully simulated using molecular dynamics simulations based on a single parametrization of a charge transfer three-body potential. The simulated forms exhibit positive thermal expansion; it is almost zero for cristobalite up to 1500 K and slightly negative at higher temperatures, while a negative thermal expansion of quartz is observed immediately above the -to- transition. A detailed analysis of atomic trajectories reveals that the origin of negative thermal expansion in the high-temperature forms of silica is a gradual reactivation of the same displacement mode that underlies the transformation between the and modifications. KW - cristobalite KW - poisson AU - Huang, Liping AU - Kieffer, John PY - 2005/// UR - http://dx.doi.org/10.1103/PhysRevLett.95.215901 ER -

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