Ab Initio Study of Elastic Properties of High-Pressure Polymorphs of CO2 Phases II and V
| Autor: | Sung Keun Lee, Jae-Hyeon Parq, Jaejun Yu, Sang-Mook Lee |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Bulk modulus
Materials science Ab initio Thermodynamics 02 engineering and technology Acoustic wave 021001 nanoscience & nanotechnology 01 natural sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Shear modulus Tetragonal crystal system Crystallography General Energy High pressure 0103 physical sciences Physical and Theoretical Chemistry Elasticity (economics) 010306 general physics 0210 nano-technology |
| Zdroj: | The Journal of Physical Chemistry C. 120:23152-23164 |
| ISSN: | 1932-7455 1932-7447 |
| Popis: | Elastic properties of prototypical CO2 polymorphs under compression are essential to understanding the nature of their pressure-induced structural changes. Despite the fundamental importance in physical chemistry and condensed matter physics and geophysical implications for the nature of fluids in the Earth and planetary interiors, the elastic properties of these polymorphs are not fully understood because of intrinsic uncertainty and difficulties in experimental estimation of elasticity. Theoretical calculations of elastic properties of high-pressure CO2 polymorphs allow us to reveal the previously unknown details of elasticity of the diverse polymorphs under extreme compression. As a step toward getting insights into the deep carbon cycle, we carried out density-functional-theory calculations and investigated the elastic constants, bulk modulus, shear modulus, Poisson ratios and acoustic wave velocities of CO2 polymorphs: II (tetragonal, P42/mnm), β-cristobalite-like V (VCR, tetragonal, I42d) and tridy... |
| Databáze: | OpenAIRE |
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